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

• ChemBase编号: 612554
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: C1(CN(C(=O)c2cc3[nH]c(nc3cc2)C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)[nH]c(n2)C)Cc1ccccc1C
• InChI: InChI=1S/C25H29N3O3/c1-4-31-24(30)25(15-20-9-6-5-8-17(20)2)12-7-13-28(16-25)23(29)19-10-11-21-22(14-19)27-18(3)26-21/h5-6,8-11,14H,4,7,12-13,15-16H2,1-3H3,(H,26,27)
• InChIKey: XBWORZSRRJGFBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 47.21287 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.357953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4839928
• LogD (pH = 7.4): 4.043454
• Log P: 4.0600896
• 摩尔折射率: 120.2648 cm^3

Provided by Chembridge

• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.14