5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine

• ChemBase编号: 683608
• 分子式: C24H24ClN3O
• 平均质量: 405.91986
• 单一同位素质量: 405.16079008
• SMILES: c1(ncc(CN2CC(C(=O)c3cc(Cl)ccc3)CCC2)cn1)c1c(C)cccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C24H24ClN3O/c1-17-6-2-3-10-22(17)24-26-13-18(14-27-24)15-28-11-5-8-20(16-28)23(29)19-7-4-9-21(25)12-19/h2-4,6-7,9-10,12-14,20H,5,8,11,15-16H2,1H3
• InChIKey: OVWLHCTXVBHGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine
• IUPAC传统名: 5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine
• 别名: (3-chlorophenyl)(1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.344631
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1847749
• LogD (pH = 7.4): 4.846015
• Log P: 5.229435
• 摩尔折射率: 128.5671 cm^3
• 极化性: 45.785072 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.02
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5