6-[1-(1-cyclohexylpiperidine-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 756501
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)C2CCN(CC2)C2CCCCC2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H34N4O2/c1-16-23-20(14-21(27)24-16)18-6-5-11-26(15-18)22(28)17-9-12-25(13-10-17)19-7-3-2-4-8-19/h14,17-19H,2-13,15H2,1H3,(H,23,24,27)
• InChIKey: JBJPAJMEKGPPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-cyclohexylpiperidine-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(1-cyclohexylpiperidine-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(1-cyclohexyl-4-piperidinyl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.0935135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47643977
• LogD (pH = 7.4): 0.560854
• Log P: 3.1062639
• 摩尔折射率: 110.8166 cm^3
• 极化性: 42.76554 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3