1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 501136
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(ncc(CN2CCC(c3cnccc3)(CC2)O)cn1)C1CCCCC1
• Canonical SMILES: OC1(CCN(CC1)Cc1cnc(nc1)C1CCCCC1)c1cccnc1
• InChI: InChI=1S/C21H28N4O/c26-21(19-7-4-10-22-15-19)8-11-25(12-9-21)16-17-13-23-20(24-14-17)18-5-2-1-3-6-18/h4,7,10,13-15,18,26H,1-3,5-6,8-9,11-12,16H2
• InChIKey: OPOLORHYSCJVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.78723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19091015
• LogD (pH = 7.4): 1.805488
• Log P: 2.1011994
• 摩尔折射率: 103.1612 cm^3
• 极化性: 39.936764 Å^3
• 极化表面积: 62.14 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: 0.53
• LOG S: -1.22
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4