ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 736496
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: C1(CN(C(=O)c2cc3[nH]c(nc3cc2)C)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)[nH]c(n2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H29N3O4/c1-4-32-24(30)25(15-18-7-5-8-20(13-18)31-3)11-6-12-28(16-25)23(29)19-9-10-21-22(14-19)27-17(2)26-21/h5,7-10,13-14H,4,6,11-12,15-16H2,1-3H3,(H,26,27)
• InChIKey: NRFGWDAOUJEZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.357953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8129
• LogD (pH = 7.4): 3.3723617
• Log P: 3.3889968
• 摩尔折射率: 121.6868 cm^3
• 极化性: 47.961044 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.56
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4