N,N-diethyl-4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide

• ChemBase编号: 368406
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1)CC
• InChI: InChI=1S/C24H38N4O2/c1-3-26(4-2)24(30)27-17-13-22(14-18-27)28-16-8-11-21(19-28)23(29)25-15-12-20-9-6-5-7-10-20/h5-7,9-10,21-22H,3-4,8,11-19H2,1-2H3,(H,25,29)
• InChIKey: MMCQNRVWUWONNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC传统名: N,N-diethyl-4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• 别名: N~1~',N~1~'-diethyl-N~3~-(2-phenylethyl)-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.83559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.452246
• LogD (pH = 7.4): -0.1589517
• Log P: 1.9301783
• 摩尔折射率: 121.9921 cm^3
• 极化性: 47.09827 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.03
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7