1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase编号: 674503
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(cc(nc1C)C1CCN(C(=O)CCC2CN(CCC2)C)CC1)O
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-14-20-17(12-18(24)21-14)16-7-10-23(11-8-16)19(25)6-5-15-4-3-9-22(2)13-15/h12,15-16H,3-11,13H2,1-2H3,(H,20,21,24)
• InChIKey: SAACISDYNNCMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 2-methyl-6-{1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.014252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3660829
• LogD (pH = 7.4): 0.25333965
• Log P: 1.9485402
• 摩尔折射率: 99.0555 cm^3
• 极化性: 37.97199 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 0.44
• LOG S: -2.1
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4