1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 404018
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(n(nc1)CC)C)CN1CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cnn(c1C)CC
• InChI: InChI=1S/C26H32N4O2/c1-4-30-19(2)22(16-27-30)18-29-15-7-8-21(17-29)26(31)28-25-10-6-5-9-24(25)20-11-13-23(32-3)14-12-20/h5-6,9-14,16,21H,4,7-8,15,17-18H2,1-3H3,(H,28,31)
• InChIKey: YXDXQWFDGCLTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1083344
• LogD (pH = 7.4): 2.8427153
• Log P: 4.051746
• 摩尔折射率: 141.507 cm^3
• 极化性: 50.468414 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.22
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5