5-(3-benzoylpiperidine-1-carbonyl)-2-methyl-4-phenylpyrimidine

• ChemBase编号: 716380
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: c1(C(=O)N2CC(C(=O)c3ccccc3)CCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C24H23N3O2/c1-17-25-15-21(22(26-17)18-9-4-2-5-10-18)24(29)27-14-8-13-20(16-27)23(28)19-11-6-3-7-12-19/h2-7,9-12,15,20H,8,13-14,16H2,1H3
• InChIKey: RJPXQGCPBKUFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.390087
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6828725
• LogD (pH = 7.4): 3.6830313
• Log P: 3.6830335
• 摩尔折射率: 113.0277 cm^3
• 极化性: 44.0788 Å^3
• 极化表面积: 63.16 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: 2.24
• LOG S: -3.92
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4