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

• ChemBase编号: 737941
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C26H32N4O2/c1-4-30-18-23(19(2)28-30)17-29-13-11-20(12-14-29)26(31)27-24-9-5-7-21(15-24)22-8-6-10-25(16-22)32-3/h5-10,15-16,18,20H,4,11-14,17H2,1-3H3,(H,27,31)
• InChIKey: DZXMYLSVWOZZLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1460704
• LogD (pH = 7.4): 2.919621
• Log P: 3.8276474
• 摩尔折射率: 141.1028 cm^3
• 极化性: 50.46735 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: 3.71
• LOG S: -5.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5