1-(6-cyclopropylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 325751
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: OC1(CCN(CC1)c1ncnc(c1)C1CC1)c1cccnc1
• InChI: InChI=1S/C17H20N4O/c22-17(14-2-1-7-18-11-14)5-8-21(9-6-17)16-10-15(13-3-4-13)19-12-20-16/h1-2,7,10-13,22H,3-6,8-9H2
• InChIKey: SFDCKXYLEIRCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(6-cyclopropylpyrimidin-4-yl)-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0374371
• LogD (pH = 7.4): 1.4052987
• Log P: 1.4120322
• 摩尔折射率: 85.5247 cm^3
• 极化性: 32.179142 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.87
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3