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

• ChemBase编号: 575037
• 分子式: C28H34FN3O2
• 平均质量: 463.5868632
• 单一同位素质量: 463.26350556
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CN1CC(C(=O)N(CC)CC)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1cc2cc(C)ccc2n(c1=O)Cc1cccc(c1)F)CC
• InChI: InChI=1S/C28H34FN3O2/c1-4-31(5-2)27(33)22-9-7-13-30(18-22)19-24-16-23-14-20(3)11-12-26(23)32(28(24)34)17-21-8-6-10-25(29)15-21/h6,8,10-12,14-16,22H,4-5,7,9,13,17-19H2,1-3H3
• InChIKey: OPAABTNXXXBJAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 4.2483745
• 摩尔折射率: 135.4646 cm^3
• 极化性: 51.25917 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1424713
• LogD (pH = 7.4): 2.807107

Provided by Chembridge

• Log P: 4.65
• LOG S: -4.33
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0