(3R,5S)-N-methyl-5-(pyrrolidine-1-carbonyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 458017
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)N(Cc2nc3c(nc2)cccc3)C)CNC1)N1CCCC1
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-25(14-17-13-23-18-6-2-3-7-19(18)24-17)20(27)15-10-16(12-22-11-15)21(28)26-8-4-5-9-26/h2-3,6-7,13,15-16,22H,4-5,8-12,14H2,1H3/t15-,16+/m1/s1
• InChIKey: FKZWKOZNNOWGTH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-methyl-5-(pyrrolidine-1-carbonyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-methyl-5-(pyrrolidine-1-carbonyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-methyl-5-(pyrrolidin-1-ylcarbonyl)-N-(quinoxalin-2-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8017514
• LogD (pH = 7.4): -1.3254188
• Log P: 0.23318566
• 摩尔折射率: 105.2622 cm^3
• 极化性: 42.477726 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.41
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4