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

• ChemBase编号: 718302
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H33N3O2/c1-3-31-25(30)26(15-9-12-21-10-5-4-6-11-21)16-18-29(19-17-26)20-24-27-22-13-7-8-14-23(22)28(24)2/h4-8,10-11,13-14H,3,9,12,15-20H2,1-2H3
• InChIKey: PCAWZHDHJDVCNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5232859
• LogD (pH = 7.4): 4.930509
• Log P: 5.09708
• 摩尔折射率: 124.0335 cm^3
• 极化性: 49.62538 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7