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

• ChemBase编号: 570014
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(N2CCC(C(=O)Nc3c(c4cc(OC)ccc4)cccc3)CC2)cc(ncn1)C
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)c1ncnc(c1)C
• InChI: InChI=1S/C24H26N4O2/c1-17-14-23(26-16-25-17)28-12-10-18(11-13-28)24(29)27-22-9-4-3-8-21(22)19-6-5-7-20(15-19)30-2/h3-9,14-16,18H,10-13H2,1-2H3,(H,27,29)
• InChIKey: INBISSAANPGYST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2985265
• LogD (pH = 7.4): 3.8649304
• Log P: 3.8805737
• 摩尔折射率: 120.3145 cm^3
• 极化性: 46.028076 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: 2.53
• LOG S: -4.29
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5