ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 494082
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1n(cc(c1)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)C
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C23H31N3O3/c1-3-29-22(28)23(12-11-19-7-5-4-6-8-19)13-15-26(16-14-23)21(27)10-9-20-17-24-25(2)18-20/h4-8,17-18H,3,9-16H2,1-2H3
• InChIKey: WOKZMOXXXRLIFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2784972
• LogD (pH = 7.4): 3.2785993
• Log P: 3.2786007
• 摩尔折射率: 124.1832 cm^3
• 极化性: 43.675438 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: 1.82
• LOG S: -4.96
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7