4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
Thuốc Gốc
Small Molecule
CTHH: C19H19F3N2O3
PTK: 380.361
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H19F3N2O3
Phân tử khối
380.361
Monoisotopic mass
380.134777099
InChI
InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)
InChI Key
InChIKey=KUEKMTNOUPAOBS-UHFFFAOYSA-N
IUPAC Name
4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxylic acid
Traditional IUPAC Name
4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxylic acid
SMILES
OC(=O)N1CCC(CC2=CC(OC3=NC=C(C=C3)C(F)(F)F)=CC=C2)CC1
Độ hòa tan
1.32e-02 g/l
logP
4.36
logS
-4.5
pKa (strongest acidic)
3.89
pKa (Strongest Basic)
0.79
PSA
62.66 Å2
Refractivity
92.87 m3·mol-1
Polarizability
35.1 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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