1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 491926
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H32N4O2/c1-3-8-23-9-4-16(5-10-23)13-20(26)24-11-6-17(7-12-24)18-14-19(25)22-15(2)21-18/h14,16-17H,3-13H2,1-2H3,(H,21,22,25)
• InChIKey: QMNQUYLRXYVVDP-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]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 2-methyl-6-{1-[(1-propyl-4-piperidinyl)acetyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

Provided by Chembridge

• LOG S: -2.8
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.14

JChem

• 摩尔折射率: 103.8041 cm^3
• 极化性: 39.81162 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.0246725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1328472
• LogD (pH = 7.4): 0.35505426
• Log P: 2.2983243