ethyl 1-[1-({1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-1,2-dihydroquinolin-3-yl}methyl)piperidin-4-yl]piperidine-3-carboxylate

• ChemBase编号: 744375
• 分子式: C31H38FN3O3
• 平均质量: 519.6501232
• 单一同位素质量: 519.28972031
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cc2cc(C)ccc2n(c1=O)Cc1cccc(c1)F
• InChI: InChI=1S/C31H38FN3O3/c1-3-38-31(37)24-7-5-13-34(21-24)28-11-14-33(15-12-28)20-26-18-25-16-22(2)9-10-29(25)35(30(26)36)19-23-6-4-8-27(32)17-23/h4,6,8-10,16-18,24,28H,3,5,7,11-15,19-21H2,1-2H3
• InChIKey: GRJVQGJMVONKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-({1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-1,2-dihydroquinolin-3-yl}methyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[1-({1-[(3-fluorophenyl)methyl]-6-methyl-2-oxoquinolin-3-yl}methyl)piperidin-4-yl]piperidine-3-carboxylate
• 别名: ethyl 1'-{[1-(3-fluorobenzyl)-6-methyl-2-oxo-1,2-dihydro-3-quinolinyl]methyl}-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34617978
• LogD (pH = 7.4): 2.037576
• Log P: 4.4238567
• 摩尔折射率: 149.3206 cm^3
• 极化性: 57.139393 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.39
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6