1-(carbamoylmethyl)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 702711
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N(Cc1c(CN2CCCC2)cccc1)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C21H32N4O2/c1-23(21(27)17-8-12-25(13-9-17)16-20(22)26)14-18-6-2-3-7-19(18)15-24-10-4-5-11-24/h2-3,6-7,17H,4-5,8-16H2,1H3,(H2,22,26)
• InChIKey: RBKDYJWQFKZNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-[2-(1-pyrrolidinylmethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.136341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.301318
• LogD (pH = 7.4): -1.2168655
• Log P: 0.64639765
• 摩尔折射率: 108.5887 cm^3
• 极化性: 41.956646 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.31
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 7