(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(2-phenylethyl)piperidin-3-yl)methanol

• ChemBase编号: 862182
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c(C)nc2n1cccn2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-17-19(26-14-6-12-23-21(26)24-17)20(28)25-13-5-10-22(15-25,16-27)11-9-18-7-3-2-4-8-18/h2-4,6-8,12,14,27H,5,9-11,13,15-16H2,1H3
• InChIKey: KHBOCNGSFUQMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• 别名: [1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-(2-phenylethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.069884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4920928
• LogD (pH = 7.4): 1.4921676
• Log P: 1.4921685
• 摩尔折射率: 110.2138 cm^3
• 极化性: 41.15553 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.78
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5