ethyl 4-benzyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 841961
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cn(nc1c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O2/c1-3-31-25(30)26(18-21-10-6-4-7-11-21)14-16-29(17-15-26)20-23-19-28(2)27-24(23)22-12-8-5-9-13-22/h4-13,19H,3,14-18,20H2,1-2H3
• InChIKey: ULQPNNZXZGXABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2498333
• LogD (pH = 7.4): 4.008472
• Log P: 5.0857778
• 摩尔折射率: 135.3649 cm^3
• 极化性: 49.46391 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.71
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6