1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 576110
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C2CCN(Cc3cnc(nc3)C3CCCCC3)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H34N4O/c26-20-8-12-25(13-9-20)19-6-10-24(11-7-19)16-17-14-22-21(23-15-17)18-4-2-1-3-5-18/h14-15,18-20,26H,1-13,16H2
• InChIKey: QNZWXHZILLIHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[(2-cyclohexyl-5-pyrimidinyl)methyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3186986
• LogD (pH = 7.4): -0.4506493
• Log P: 1.8381321
• 摩尔折射率: 106.267 cm^3
• 极化性: 41.25359 Å^3
• 极化表面积: 52.49 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: 1.3
• LOG S: -1.92
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4