1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 471697
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(ncc(CN2CCC(c3cnccc3)(CC2)O)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C22H24N4O/c1-17-4-2-5-19(12-17)21-24-13-18(14-25-21)16-26-10-7-22(27,8-11-26)20-6-3-9-23-15-20/h2-6,9,12-15,27H,7-8,10-11,16H2,1H3
• InChIKey: NCWDTYFFVJVKFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7872305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22293782
• LogD (pH = 7.4): 1.9670697
• Log P: 2.4684312
• 摩尔折射率: 117.7869 cm^3
• 极化性: 41.755917 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: 1.3
• LOG S: -1.93
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4