N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 773308
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(N1CCC(NC(=O)c2c(ncnc2)C)CC1)NC1CCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1cncnc1C)NC1CCCCC1
• InChI: InChI=1S/C18H27N5O2/c1-13-16(11-19-12-20-13)17(24)21-15-7-9-23(10-8-15)18(25)22-14-5-3-2-4-6-14/h11-12,14-15H,2-10H2,1H3,(H,21,24)(H,22,25)
• InChIKey: SWLSENSMHXEBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
• 别名: N-{1-[(cyclohexylamino)carbonyl]piperidin-4-yl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.338027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19849992
• LogD (pH = 7.4): 0.19852278
• Log P: 0.1985235
• 摩尔折射率: 95.5988 cm^3
• 极化性: 36.15897 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.95
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3