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

• ChemBase编号: 845411
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(ncc(CN2CCC(CC2)(O)CO)cn1)c1c(C)cccc1
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C18H23N3O2/c1-14-4-2-3-5-16(14)17-19-10-15(11-20-17)12-21-8-6-18(23,13-22)7-9-21/h2-5,10-11,22-23H,6-9,12-13H2,1H3
• InChIKey: RQYGQCNECFKIHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84389555
• LogD (pH = 7.4): 0.8480728
• Log P: 1.2844124
• 摩尔折射率: 101.6235 cm^3
• 极化性: 35.504665 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 0.86
• LOG S: -1.21
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4