5-(4-fluorophenyl)-2-methyl-4-[1-(1-methylcyclohexanecarbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 327105
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: N1(C(=O)C2(C)CCCCC2)CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)C1(C)CCCCC1)C
• InChI: InChI=1S/C24H30FN3O/c1-17-26-15-21(18-8-10-20(25)11-9-18)22(27-17)19-7-6-14-28(16-19)23(29)24(2)12-4-3-5-13-24/h8-11,15,19H,3-7,12-14,16H2,1-2H3
• InChIKey: BOPPHIZHLNEYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-2-methyl-4-[1-(1-methylcyclohexanecarbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-2-methyl-4-[1-(1-methylcyclohexanecarbonyl)piperidin-3-yl]pyrimidine
• 别名: 5-(4-fluorophenyl)-2-methyl-4-{1-[(1-methylcyclohexyl)carbonyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0082726
• LogD (pH = 7.4): 5.0084047
• Log P: 5.0084066
• 摩尔折射率: 112.8375 cm^3
• 极化性: 44.59222 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: 3.87
• LOG S: -5.77
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3