ethyl 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 665662
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)cn(nc1)CC
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C23H31N3O3/c1-3-26-18-20(17-24-26)21(27)25-15-13-23(14-16-25,22(28)29-4-2)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,17-18H,3-4,8,11-16H2,1-2H3
• InChIKey: AAKSJEDIWKZHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-ethylpyrazole-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-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): 3.6552303
• LogD (pH = 7.4): 3.655243
• Log P: 3.6552432
• 摩尔折射率: 124.8804 cm^3
• 极化性: 43.391968 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: 3.34
• LOG S: -5.96
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6