[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE
Thuốc Gốc
Small Molecule
CTHH: C26H29N3O
PTK: 399.528
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
399.528
Monoisotopic mass
399.231062565
InChI
InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
InChI Key
InChIKey=CCLHROFBSWWOQO-UHFFFAOYSA-N
IUPAC Name
[3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine
Traditional IUPAC Name
[3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine
SMILES
NCC1=CC=CC(=C1)C1CCN(CC1)C(=O)C1=CC(CCC2=CC=CC=C2)=CN=C1
Độ hòa tan
8.03e-04 g/l
logP
3.99
logS
-5.7
pKa (Strongest Basic)
9.48
PSA
59.22 Å2
Refractivity
122.37 m3·mol-1
Polarizability
46.42 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
1
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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