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

• ChemBase编号: 763351
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: C(=O)(C1CN(Cc2[nH]nc(c2)C)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C24H28N4O2/c1-17-13-22(27-26-17)16-28-12-4-6-20(15-28)24(29)25-21-10-8-18(9-11-21)19-5-3-7-23(14-19)30-2/h3,5,7-11,13-14,20H,4,6,12,15-16H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: MSSFTQMFPUPUOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0708549
• LogD (pH = 7.4): 2.817794
• Log P: 3.4230719
• 摩尔折射率: 120.8617 cm^3
• 极化性: 46.859196 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 4.02
• LOG S: -4.96
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5