2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
Thuốc Gốc
Small Molecule
CTHH: C28H32N2O2
PTK: 428.5659
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H32N2O2
Phân tử khối
428.5659
Monoisotopic mass
428.246378278
InChI
InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1
InChI Key
InChIKey=FMWVCTJKLAVRPB-MUUNZHRXSA-N
IUPAC Name
(1R)-2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
Traditional IUPAC Name
(1R)-2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-3,4-dihydro-1H-isoquinolin-6-ol
SMILES
OC1=CC=C2[C@H](N(CCC2=C1)C1=CC=CC=C1)C1=CC=C(OCCN2CCCCC2)C=C1
Độ hòa tan
1.22e-02 g/l
logP
5.7
logS
-4.5
pKa (strongest acidic)
9.63
pKa (Strongest Basic)
8.77
PSA
35.94 Å2
Refractivity
131.3 m3·mol-1
Polarizability
49.66 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
5
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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