ethyl 4-(cyclopropylmethyl)-1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 773633
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c([nH]c2c1ccc(C(=O)N1CCC(C(=O)OCC)(CC3CC3)CC1)c2)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)[nH]c(n2)C)CC1CC1
• InChI: InChI=1S/C21H27N3O3/c1-3-27-20(26)21(13-15-4-5-15)8-10-24(11-9-21)19(25)16-6-7-17-18(12-16)23-14(2)22-17/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: LEDIXYHRZCQWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.358711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9485517
• LogD (pH = 7.4): 2.5081737
• Log P: 2.5248187
• 摩尔折射率: 102.63 cm^3
• 极化性: 40.646187 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.42
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4