ethyl 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 364082
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C24H35N3O2/c1-4-15-27-20(3)22(18-25-27)19-26-16-13-24(14-17-26,23(28)29-5-2)12-11-21-9-7-6-8-10-21/h6-10,18H,4-5,11-17,19H2,1-3H3
• InChIKey: ORBKQZLXZWLGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): 2.197048
• LogD (pH = 7.4): 3.948644
• Log P: 4.5761623
• 摩尔折射率: 129.624 cm^3
• 极化性: 45.759506 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: -5.28
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6