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

• ChemBase编号: 690812
• 分子式: C29H35FN4O2
• 平均质量: 490.6122032
• 单一同位素质量: 490.2744046
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CN1CCC(N2CCCCC2)(C(=O)N)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)n2Cc1cccc(c1)F)CN1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C29H35FN4O2/c1-21-8-9-26-23(16-21)18-24(27(35)34(26)19-22-6-5-7-25(30)17-22)20-32-14-10-29(11-15-32,28(31)36)33-12-3-2-4-13-33/h5-9,16-18H,2-4,10-15,19-20H2,1H3,(H2,31,36)
• InChIKey: GBAULJDFBRXAHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.83905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9687294
• LogD (pH = 7.4): 1.7058655
• Log P: 3.441691
• 摩尔折射率: 141.6636 cm^3
• 极化性: 53.899586 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.49
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 6