ethyl 1-(1-{[4-(ethoxycarbonyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate

• ChemBase编号: 504404
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: c1(c(cnn1c1ccc(cc1)C)C(=O)OCC)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)N1CCCC(C1)C(=O)OCC)c1ccc(cc1)C
• InChI: InChI=1S/C27H38N4O4/c1-4-34-26(32)21-7-6-14-30(18-21)22-12-15-29(16-13-22)19-25-24(27(33)35-5-2)17-28-31(25)23-10-8-20(3)9-11-23/h8-11,17,21-22H,4-7,12-16,18-19H2,1-3H3
• InChIKey: QCOCNDIJMYZSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{[4-(ethoxycarbonyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-{[4-(ethoxycarbonyl)-2-(4-methylphenyl)pyrazol-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• 别名: ethyl 1'-{[4-(ethoxycarbonyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]methyl}-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.061858162
• LogD (pH = 7.4): 1.3841957
• Log P: 3.5526948
• 摩尔折射率: 137.8517 cm^3
• 极化性: 53.57593 Å^3
• 极化表面积: 76.9 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: 8
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.12
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6