ethyl 4-[(4-chlorophenyl)methyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 821656
• 分子式: C22H26ClN3O3
• 平均质量: 415.91314
• 单一同位素质量: 415.16626939
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)nc(nc(c1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(C)nc(n1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClN3O3/c1-4-29-21(28)22(14-17-5-7-18(23)8-6-17)9-11-26(12-10-22)20(27)19-13-15(2)24-16(3)25-19/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: XCXATSZNNIVKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6164634
• LogD (pH = 7.4): 3.616567
• Log P: 3.6165683
• 摩尔折射率: 112.3394 cm^3
• 极化性: 43.005455 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.75
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4