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

• ChemBase编号: 756843
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)CC(C)C)CCc1ccccc1
• InChI: InChI=1S/C24H35N3O2/c1-4-29-23(28)24(11-10-20-8-6-5-7-9-20)12-14-27(15-13-24)18-22-17-21(25-26-22)16-19(2)3/h5-9,17,19H,4,10-16,18H2,1-3H3,(H,25,26)
• InChIKey: QLDMNBDZWRMYCW-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-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.354652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4737859
• LogD (pH = 7.4): 4.7839546
• Log P: 4.908738
• 摩尔折射率: 118.2868 cm^3
• 极化性: 45.84161 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.58
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7