1-(2-methoxypyrimidine-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 345476
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H20N4O3/c1-12-3-4-14(18-9-12)17(23)5-7-21(8-6-17)15(22)13-10-19-16(24-2)20-11-13/h3-4,9-11,23H,5-8H2,1-2H3
• InChIKey: VMLOOEOYXGRFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyrimidine-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-methoxypyrimidine-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(2-methoxypyrimidin-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3981531
• LogD (pH = 7.4): 0.51500994
• Log P: 0.51674336
• 摩尔折射率: 88.7421 cm^3
• 极化性: 33.49809 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.29
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3