4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 449529
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)CC1)N(C)C
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C21H32N4O3/c1-23(2)21(27)24-13-10-16(11-14-24)20(26)25-12-4-5-18(15-25)22-17-6-8-19(28-3)9-7-17/h6-9,16,18,22H,4-5,10-15H2,1-3H3
• InChIKey: UVQBXXRUQLVQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5719136
• LogD (pH = 7.4): 0.8224303
• Log P: 0.8267828
• 摩尔折射率: 110.6841 cm^3
• 极化性: 41.87583 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.86
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3