5-(2-chlorophenyl)-4-[1-(2,5-dimethylbenzoyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 338502
• 分子式: C24H24ClN3O
• 平均质量: 405.91986
• 单一同位素质量: 405.16079008
• SMILES: C(=O)(N1CC(c2c(c3c(Cl)cccc3)cncn2)CCC1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCC(C1)c1ncncc1c1ccccc1Cl)C
• InChI: InChI=1S/C24H24ClN3O/c1-16-9-10-17(2)20(12-16)24(29)28-11-5-6-18(14-28)23-21(13-26-15-27-23)19-7-3-4-8-22(19)25/h3-4,7-10,12-13,15,18H,5-6,11,14H2,1-2H3
• InChIKey: RSVCZEGXHBCBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-4-[1-(2,5-dimethylbenzoyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-(2-chlorophenyl)-4-[1-(2,5-dimethylbenzoyl)piperidin-3-yl]pyrimidine
• 别名: 5-(2-chlorophenyl)-4-[1-(2,5-dimethylbenzoyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.18281
• LogD (pH = 7.4): 5.1828203
• Log P: 5.1828203
• 摩尔折射率: 117.8512 cm^3
• 极化性: 45.80769 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.94
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3