[1-(6-methoxypyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 610305
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(N2CC(Cc3c(C)cccc3)(CO)CCC2)cc(ncn1)OC
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc(c1)OC)Cc1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-15-6-3-4-7-16(15)11-19(13-23)8-5-9-22(12-19)17-10-18(24-2)21-14-20-17/h3-4,6-7,10,14,23H,5,8-9,11-13H2,1-2H3
• InChIKey: XZKMYJNFTLAEDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(6-methoxypyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(6-methoxypyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(6-methoxypyrimidin-4-yl)-3-(2-methylbenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.523814
• LogD (pH = 7.4): 3.5924351
• Log P: 3.5933857
• 摩尔折射率: 96.7647 cm^3
• 极化性: 36.256245 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 3.26
• LOG S: -4.37
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5