ethyl 4-({1-[4-(dimethylcarbamoyl)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate

• ChemBase编号: 753437
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3ccc(C(=O)N(C)C)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C22H34N4O3/c1-4-29-22(28)26-15-11-19(12-16-26)23-18-9-13-25(14-10-18)20-7-5-17(6-8-20)21(27)24(2)3/h5-8,18-19,23H,4,9-16H2,1-3H3
• InChIKey: QEFWGMDWNCZLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({1-[4-(dimethylcarbamoyl)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({1-[4-(dimethylcarbamoyl)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[(1-{4-[(dimethylamino)carbonyl]phenyl}-4-piperidinyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9808874
• LogD (pH = 7.4): -1.5721982
• Log P: 1.2528398
• 摩尔折射率: 115.6093 cm^3
• 极化性: 43.898327 Å^3
• 极化表面积: 65.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -5.14
• 极化表面积: 65.12 Å^2