1-(carbamoylmethyl)-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 605506
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(NC(CN1CCCC1)c1ccccc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C20H30N4O2/c21-19(25)15-24-12-8-17(9-13-24)20(26)22-18(14-23-10-4-5-11-23)16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H2,21,25)(H,22,26)
• InChIKey: HLLCNTRTVOBPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-phenyl-2-(1-pyrrolidinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.14508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0999904
• LogD (pH = 7.4): -0.7750251
• Log P: 0.55973643
• 摩尔折射率: 102.8386 cm^3
• 极化性: 40.119015 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: 0.48
• LOG S: -2.22
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7