N-[2-(4-methoxyphenyl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 573600
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(c2cc(ncn2)C)CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)c1ncnc(c1)C
• InChI: InChI=1S/C24H26N4O2/c1-17-14-23(26-16-25-17)28-13-5-6-19(15-28)24(29)27-22-8-4-3-7-21(22)18-9-11-20(30-2)12-10-18/h3-4,7-12,14,16,19H,5-6,13,15H2,1-2H3,(H,27,29)
• InChIKey: LXAPNICFFBAXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxamide
• 别名: N-(4'-methoxybiphenyl-2-yl)-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3374815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4590566
• LogD (pH = 7.4): 4.021065
• Log P: 4.036481
• 摩尔折射率: 120.1605 cm^3
• 极化性: 46.02523 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.36
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5