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

• ChemBase编号: 704809
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: n1n(cc(c1)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C24H33N3O3/c1-3-30-23(29)24(13-7-10-20-8-5-4-6-9-20)14-16-27(17-15-24)22(28)12-11-21-18-25-26(2)19-21/h4-6,8-9,18-19H,3,7,10-17H2,1-2H3
• InChIKey: RONBNTWGCLQAOV-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-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7230659
• LogD (pH = 7.4): 3.723168
• Log P: 3.7231693
• 摩尔折射率: 128.7842 cm^3
• 极化性: 45.440746 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -5.2
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8