N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylquinoxaline-6-carboxamide

• ChemBase编号: 505399
• 分子式: C24H27ClN4O
• 平均质量: 422.95038
• 单一同位素质量: 422.18733918
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)c1cc2nccnc2cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C24H27ClN4O/c1-28(24(30)20-4-7-22-23(16-20)27-12-11-26-22)17-19-9-14-29(15-10-19)13-8-18-2-5-21(25)6-3-18/h2-7,11-12,16,19H,8-10,13-15,17H2,1H3
• InChIKey: JDDAELYMPQRRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylquinoxaline-6-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylquinoxaline-6-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.483746
• LogD (pH = 7.4): 2.0607169
• Log P: 3.7016566
• 摩尔折射率: 120.7637 cm^3
• 极化性: 47.644665 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 3.36
• LOG S: -4.66
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6