ethyl 3-benzyl-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 418748
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(C(=O)OCC)(CN(Cc2n[nH]c(c2)C(C)C)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1n[nH]c(c1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-4-27-21(26)22(14-18-9-6-5-7-10-18)11-8-12-25(16-22)15-19-13-20(17(2)3)24-23-19/h5-7,9-10,13,17H,4,8,11-12,14-16H2,1-3H3,(H,23,24)
• InChIKey: ONADALHHEAMSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.18474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0998604
• LogD (pH = 7.4): 3.7967157
• Log P: 4.253462
• 摩尔折射率: 108.8538 cm^3
• 极化性: 42.153828 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.11
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5