ethyl 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 629658
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C23H33N3O2/c1-4-28-22(27)23(12-8-11-20-9-6-5-7-10-20)13-15-26(16-14-23)18-21-17-24-25(3)19(21)2/h5-7,9-10,17H,4,8,11-16,18H2,1-3H3
• InChIKey: QGBHUYBAJHFHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): 1.7369174
• LogD (pH = 7.4): 3.4926498
• Log P: 4.141401
• 摩尔折射率: 124.9524 cm^3
• 极化性: 43.83955 Å^3
• 极化表面积: 47.36 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: 3.89
• LOG S: -4.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7