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

• ChemBase编号: 383069
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(cc(nc1C)C1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-14-23-19(12-20(26)24-14)15-8-10-25(11-9-15)21(27)7-6-16-13-22-18-5-3-2-4-17(16)18/h2-5,12-13,15,22H,6-11H2,1H3,(H,23,24,26)
• InChIKey: WMOOOHORQAISFQ-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-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: 6-{1-[3-(1H-indol-3-yl)propanoyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1851807
• LogD (pH = 7.4): 3.185182
• Log P: 3.1851928
• 摩尔折射率: 104.6395 cm^3
• 极化性: 40.91667 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.36
• LOG S: -3.02
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4