(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE
Thuốc Gốc
Small Molecule
CTHH: C20H19F3N2O3
PTK: 392.3717
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
392.3717
Monoisotopic mass
392.134777099
InChI
InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
InChI Key
InChIKey=DIRIFWIKLRTNMB-DYVFJYSZSA-N
IUPAC Name
(4R,5R)-5-amino-1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
Traditional IUPAC Name
(4R,5R)-5-amino-1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
SMILES
[H][C@]1(N)CN(CCC2=CC=C3OCOC3=C2)C(=O)C[C@]1([H])C1=CC(F)=C(F)C=C1F
Độ hòa tan
1.13e-01 g/l
logP
2.47
logS
-3.5
pKa (Strongest Basic)
8.86
PSA
64.79 Å2
Refractivity
95.12 m3·mol-1
Polarizability
37.48 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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