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

• ChemBase编号: 617573
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C24H35N3O2/c1-4-27-19-22(20(3)25-27)18-26-16-14-24(15-17-26,23(28)29-5-2)13-9-12-21-10-7-6-8-11-21/h6-8,10-11,19H,4-5,9,12-18H2,1-3H3
• InChIKey: ZKQMCVOQCUTTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-3-methyl-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): 2.098783
• LogD (pH = 7.4): 3.8415298
• Log P: 4.4300175
• 摩尔折射率: 129.1428 cm^3
• 极化性: 45.68143 Å^3
• 极化表面积: 47.36 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: 4.42
• LOG S: -5.14
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7