6-oxo-1-(3-phenylpropyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 358654
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(N3CCCC3)ccc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C26H33N3O2/c30-25-14-13-23(20-29(25)17-7-11-21-8-2-1-3-9-21)26(31)27-19-22-10-6-12-24(18-22)28-15-4-5-16-28/h1-3,6,8-10,12,18,23H,4-5,7,11,13-17,19-20H2,(H,27,31)
• InChIKey: RWAAAYLYTMZDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(3-phenylpropyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(3-phenylpropyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-1-(3-phenylpropyl)-N-[3-(1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.678097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.486621
• LogD (pH = 7.4): 3.578728
• Log P: 3.5800383
• 摩尔折射率: 125.1112 cm^3
• 极化性: 47.805435 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8