ethyl 4-(cyclopropylmethyl)-1-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 410834
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCn1c(C)nc2c1cccc2)CC1CC1
• InChI: InChI=1S/C23H31N3O3/c1-3-29-22(28)23(16-18-8-9-18)11-14-25(15-12-23)21(27)10-13-26-17(2)24-19-6-4-5-7-20(19)26/h4-7,18H,3,8-16H2,1-2H3
• InChIKey: HKYFARBQKICADX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1244624
• LogD (pH = 7.4): 2.782259
• Log P: 2.8059077
• 摩尔折射率: 111.0545 cm^3
• 极化性: 44.543163 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.98
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6