N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]ben
Thuốc Gốc
Small Molecule
CTHH: C24H27F3N2O2
PTK: 432.4786
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
432.4786
Monoisotopic mass
432.202462733
InChI
InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1
InChI Key
InChIKey=FLRYWTWLHWACRP-GRWTVWFQSA-N
IUPAC Name
N-cyclopropyl-N-[(1r,4r)-4-(pyridin-3-yl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
Traditional IUPAC Name
N-cyclopropyl-N-[(1r,4r)-4-(pyridin-3-yl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILES
[H][C@@]1(CC[C@@]([H])(CC1)C1=CC=CN=C1)N(C1CC1)C(=O)C1=CC=C(C=C1)[C@](C)(O)C(F)(F)F
Độ hòa tan
5.21e-03 g/l
logP
4.27
logS
-4.9
pKa (strongest acidic)
10.69
pKa (Strongest Basic)
5.49
PSA
53.43 Å2
Refractivity
112.22 m3·mol-1
Polarizability
43.88 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
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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