ethyl 4-(3-phenylpropyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 524079
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)c(n2nccc2)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C27H31N3O3/c1-2-33-26(32)27(15-8-12-22-10-4-3-5-11-22)16-20-29(21-17-27)25(31)23-13-6-7-14-24(23)30-19-9-18-28-30/h3-7,9-11,13-14,18-19H,2,8,12,15-17,20-21H2,1H3
• InChIKey: HLRTZLVHOOBETQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9563375
• LogD (pH = 7.4): 4.956393
• Log P: 4.9563937
• 摩尔折射率: 129.5901 cm^3
• 极化性: 50.057068 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: 4.71
• LOG S: -6.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7