1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 592417
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4cc(OC)ccc4)ccc3)CCCC2)n(nc(c1)CC)C
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)c1cc(nn1C)CC
• InChI: InChI=1S/C26H30N4O3/c1-4-20-17-24(29(2)28-20)26(32)30-14-6-5-13-23(30)25(31)27-21-11-7-9-18(15-21)19-10-8-12-22(16-19)33-3/h7-12,15-17,23H,4-6,13-14H2,1-3H3,(H,27,31)
• InChIKey: VDWCTHQEKQXRCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 4.29

JChem

• 摩尔折射率: 140.7777 cm^3
• 极化性: 49.91294 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.208053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9150748
• LogD (pH = 7.4): 3.9151654
• Log P: 3.915167