ethyl 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 392345
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-2-29-23(28)24(13-12-19-8-4-3-5-9-19)14-16-27(17-15-24)18-22-25-20-10-6-7-11-21(20)26-22/h3-11H,2,12-18H2,1H3,(H,25,26)
• InChIKey: WDAZKVPZXFGGNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0291107
• LogD (pH = 7.4): 4.312043
• Log P: 4.4288354
• 摩尔折射率: 114.5358 cm^3
• 极化性: 46.09475 Å^3
• 极化表面积: 58.22 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: 4.45
• LOG S: -4.98
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6