4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL
Thuốc Gốc
Small Molecule
CTHH: C18H20F3N3O3
PTK: 383.3649
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
383.3649
Monoisotopic mass
383.145676136
InChI
InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1
InChI Key
InChIKey=IWFSHKKFDSWNLZ-BWACUDIHSA-N
IUPAC Name
4-{[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl]carbonyl}benzonitrile
Traditional IUPAC Name
4-{[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl]carbonyl}benzonitrile
SMILES
[H][C@@]1(C)CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@]([H])(C)CN1C(=O)C1=CC=C(C=C1)C#N
Độ hòa tan
3.66e-02 g/l
logP
1.82
logS
-4
pKa (strongest acidic)
9.55
pKa (Strongest Basic)
-0.088
PSA
84.64 Å2
Refractivity
91.42 m3·mol-1
Polarizability
35.87 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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