ethyl 3-[(3-chlorophenyl)methyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 467245
• 分子式: C22H26ClN3O3
• 平均质量: 415.91314
• 单一同位素质量: 415.16626939
• SMILES: C1(CN(C(=O)c2nc(nc(c2)C)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(C)nc(n1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN3O3/c1-4-29-21(28)22(13-17-7-5-8-18(23)12-17)9-6-10-26(14-22)20(27)19-11-15(2)24-16(3)25-19/h5,7-8,11-12H,4,6,9-10,13-14H2,1-3H3
• InChIKey: SNLAQLNWXZWFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7624035
• LogD (pH = 7.4): 3.7625065
• Log P: 3.762508
• 摩尔折射率: 112.1854 cm^3
• 极化性: 43.00585 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: 3.91
• LOG S: -3.49
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4