ethyl 3-(2-phenylethyl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine-3-carboxylate

• ChemBase编号: 595717
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C1(CN(C(=O)c2cc(Cn3nccc3)ccc2)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1)CCc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-2-33-26(32)27(15-13-22-9-4-3-5-10-22)14-7-17-29(21-27)25(31)24-12-6-11-23(19-24)20-30-18-8-16-28-30/h3-6,8-12,16,18-19H,2,7,13-15,17,20-21H2,1H3
• InChIKey: BEFQTCHSHDVZJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7341237
• LogD (pH = 7.4): 4.734246
• Log P: 4.734247
• 摩尔折射率: 139.9894 cm^3
• 极化性: 49.365883 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: 4.52
• LOG S: -6.08
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7