ethyl 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 539642
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)c1cc2nc[nH]c2cc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C25H29N3O3/c1-2-31-24(30)25(12-6-9-19-7-4-3-5-8-19)13-15-28(16-14-25)23(29)20-10-11-21-22(17-20)27-18-26-21/h3-5,7-8,10-11,17-18H,2,6,9,12-16H2,1H3,(H,26,27)
• InChIKey: RZUYZQOOEMIOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1H-benzimidazol-5-ylcarbonyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.749042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0618296
• LogD (pH = 7.4): 4.155439
• Log P: 4.156833
• 摩尔折射率: 120.1389 cm^3
• 极化性: 47.294067 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.51
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6