1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl
Thuốc Gốc
Small Molecule
CTHH: C19H26F3N3O4S
PTK: 449.488
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
449.488
Monoisotopic mass
449.15961164
InChI
InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
InChI Key
InChIKey=YJFULAYRAKPBCY-DYVFJYSZSA-N
IUPAC Name
1-{[(3R)-3-methyl-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzene}sulfonyl)piperazin-1-yl]methyl}cyclopropane-1-carboxamide
Traditional IUPAC Name
1-{[(3R)-3-methyl-4-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzenesulfonyl}piperazin-1-yl]methyl}cyclopropane-1-carboxamide
SMILES
[H][C@@]1(C)CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)C1=CC=C(C=C1)[C@](C)(O)C(F)(F)F
Độ hòa tan
1.94e-01 g/l
logP
1.36
logS
-3.4
pKa (strongest acidic)
10.63
pKa (Strongest Basic)
7.15
PSA
103.94 Å2
Refractivity
104.93 m3·mol-1
Polarizability
42.67 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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