(1-{5-[4-(hydroxymethyl)phenyl]-4-(4-methylphenyl)pyrimidin-2-yl}piperidin-4-yl)methanol

• ChemBase编号: 662589
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(N2CCC(CC2)CO)ncc(c1c1ccc(cc1)C)c1ccc(cc1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc(c(n1)c1ccc(cc1)C)c1ccc(cc1)CO
• InChI: InChI=1S/C24H27N3O2/c1-17-2-6-21(7-3-17)23-22(20-8-4-18(15-28)5-9-20)14-25-24(26-23)27-12-10-19(16-29)11-13-27/h2-9,14,19,28-29H,10-13,15-16H2,1H3
• InChIKey: KORFQEFBPOQFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[4-(hydroxymethyl)phenyl]-4-(4-methylphenyl)pyrimidin-2-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{5-[4-(hydroxymethyl)phenyl]-4-(4-methylphenyl)pyrimidin-2-yl}piperidin-4-yl)methanol
• 别名: {1-[5-[4-(hydroxymethyl)phenyl]-4-(4-methylphenyl)pyrimidin-2-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.850457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.037258
• LogD (pH = 7.4): 4.0415435
• Log P: 4.0415983
• 摩尔折射率: 117.3967 cm^3
• 极化性: 46.80864 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.74
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5