N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}quinoxaline-6-carboxamide

• ChemBase编号: 328486
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: C(=O)(c1cc2nccnc2cc1)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H21ClN4O/c22-17-6-3-15(4-7-17)13-26-11-1-2-18(14-26)25-21(27)16-5-8-19-20(12-16)24-10-9-23-19/h3-10,12,18H,1-2,11,13-14H2,(H,25,27)
• InChIKey: DDXRGQUBJFMJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}quinoxaline-6-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}quinoxaline-6-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-6-quinoxalinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.58

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.883666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6127473
• LogD (pH = 7.4): 3.0205672
• Log P: 3.1861215
• 摩尔折射率: 106.0732 cm^3
• 极化性: 42.191227 Å^3
• 极化表面积: 58.12 Å^2