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

• ChemBase编号: 480012
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-4-27-21(26)22(11-10-19-8-6-5-7-9-19)12-14-25(15-13-22)17-20-16-23-24(3)18(20)2/h5-9,16H,4,10-15,17H2,1-3H3
• InChIKey: GGMHPXBNJQSKMU-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-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1,5-dimethyl-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): 1.2726203
• LogD (pH = 7.4): 3.0312858
• Log P: 3.6968322
• 摩尔折射率: 120.3514 cm^3
• 极化性: 42.072662 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.51
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6