5-(3-benzoylpiperidine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 758077
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-14-17(12-21-20(22-14)23(2)3)19(26)24-11-7-10-16(13-24)18(25)15-8-5-4-6-9-15/h4-6,8-9,12,16H,7,10-11,13H2,1-3H3
• InChIKey: QCQYHPXTGRISKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-benzoylpiperidine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-(3-benzoylpiperidine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• 别名: (1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-3-piperidinyl)(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.39009
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2482152
• LogD (pH = 7.4): 2.249173
• Log P: 2.249185
• 摩尔折射率: 102.6052 cm^3
• 极化性: 37.932266 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.66
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4