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

• ChemBase编号: 712849
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C26H31N3O3/c1-2-32-25(31)26(14-12-21-8-4-3-5-9-21)15-18-28(19-16-26)24(30)13-17-29-20-27-22-10-6-7-11-23(22)29/h3-11,20H,2,12-19H2,1H3
• InChIKey: GXYSJZGXMDNAAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6892235
• LogD (pH = 7.4): 3.9870427
• Log P: 3.9933538
• 摩尔折射率: 123.9624 cm^3
• 极化性: 49.431965 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.54
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7