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

• ChemBase编号: 428917
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C24H28N4O2/c1-27-15-18(14-25-27)16-28-12-4-6-21(17-28)24(29)26-22-10-8-19(9-11-22)20-5-3-7-23(13-20)30-2/h3,5,7-11,13-15,21H,4,6,12,16-17H2,1-2H3,(H,26,29)
• InChIKey: URCXIXFRWQEYRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75319415
• LogD (pH = 7.4): 2.523245
• Log P: 3.4953768
• 摩尔折射率: 131.6087 cm^3
• 极化性: 46.857975 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5