ethyl 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 330179
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C24H35N3O3/c1-4-29-23(28)24(12-15-30-22-8-6-5-7-9-22)10-13-27(14-11-24)18-21-17-20(25-26-21)16-19(2)3/h5-9,17,19H,4,10-16,18H2,1-3H3,(H,25,26)
• InChIKey: GUUCFEBDGSSNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.354652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9072833
• LogD (pH = 7.4): 4.130117
• Log P: 4.2278385
• 摩尔折射率: 119.7794 cm^3
• 极化性: 46.511864 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.78
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8