1-{1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 700448
• 分子式: C30H42N4O2
• 平均质量: 490.68008
• 单一同位素质量: 490.3307766
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CC(C(=O)N(CC)CC)CCC3)CC2)cc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)CC
• InChI: InChI=1S/C30H42N4O2/c1-5-32(6-2)30(36)24-8-7-17-34(21-24)27-15-18-33(19-16-27)26-12-10-25(11-13-26)31-29(35)28-14-9-22(3)20-23(28)4/h9-14,20,24,27H,5-8,15-19,21H2,1-4H3,(H,31,35)
• InChIKey: MEZULPLBELSAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1'-{4-[(2,4-dimethylbenzoyl)amino]phenyl}-N,N-diethyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.943508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3770729
• LogD (pH = 7.4): 2.490981
• Log P: 4.809867
• 摩尔折射率: 150.8943 cm^3
• 极化性: 56.515877 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: 4.68
• LOG S: -6.36
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5