1-(carbamoylmethyl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 768473
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(NCc1cc(CN2CCCC2)ccc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C20H30N4O2/c21-19(25)15-24-10-6-18(7-11-24)20(26)22-13-16-4-3-5-17(12-16)14-23-8-1-2-9-23/h3-5,12,18H,1-2,6-11,13-15H2,(H2,21,25)(H,22,26)
• InChIKey: HLZOCCLIPWOJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[3-(1-pyrrolidinylmethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.57085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7286973
• LogD (pH = 7.4): -1.7179092
• Log P: 0.4227216
• 摩尔折射率: 103.692 cm^3
• 极化性: 40.11474 Å^3
• 极化表面积: 78.67 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: 2
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7