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

• ChemBase编号: 668109
• 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(N3CCC(C(=O)N(CC)CC)CC3)CC2)cc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)CC
• InChI: InChI=1S/C30H42N4O2/c1-5-32(6-2)30(36)24-13-17-33(18-14-24)27-15-19-34(20-16-27)26-10-8-25(9-11-26)31-29(35)28-12-7-22(3)21-23(28)4/h7-12,21,24,27H,5-6,13-20H2,1-4H3,(H,31,35)
• InChIKey: HCMXPJOSTXKAHB-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-4-carboxamide
• IUPAC传统名: 1-{1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}-N,N-diethylpiperidine-4-carboxamide
• 别名: 1'-{4-[(2,4-dimethylbenzoyl)amino]phenyl}-N,N-diethyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.943507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2859712
• LogD (pH = 7.4): 2.6307726
• Log P: 4.6539593
• 摩尔折射率: 151.0483 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: 3.4
• LOG S: -6.46
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5