N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 769996
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc3c(nc2)cccc3)C)C1)Cc1ncccc1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)Cc1ccccn1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H23N5O2/c1-26(14-18-12-24-19-7-2-3-8-20(19)25-18)22(29)16-9-10-21(28)27(13-16)15-17-6-4-5-11-23-17/h2-8,11-12,16H,9-10,13-15H2,1H3
• InChIKey: XJOZPPIIOJRJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-(2-pyridinylmethyl)-N-(2-quinoxalinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81003207
• LogD (pH = 7.4): 0.8275192
• Log P: 0.82774705
• 摩尔折射率: 106.8734 cm^3
• 极化性: 43.006973 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -1.99
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5