4-(hydroxymethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 388892
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(N1CCC(CC1)(O)CO)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c22-12-17(24)6-8-21(9-7-17)15(23)13-10-18-16(19-11-13)20-14-4-2-1-3-5-14/h1-5,10-11,22,24H,6-9,12H2,(H,18,19,20)
• InChIKey: BZDTZPFFMCSRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: 1-[(2-anilinopyrimidin-5-yl)carbonyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.770402
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.018160688
• LogD (pH = 7.4): 0.018164098
• Log P: 0.018165974
• 摩尔折射率: 89.9325 cm^3
• 极化性: 33.700592 Å^3
• 极化表面积: 98.58 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: 5
• 质子供体: 3
• Log P: -0.92
• LOG S: -2.12
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4