1-[2-(2,3-dimethoxy-5-methylphenyl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 484471
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c2nc(N3CCC(CC3)O)ccn2)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1c1nccc(n1)N1CCC(CC1)O)C
• InChI: InChI=1S/C18H23N3O3/c1-12-10-14(17(24-3)15(11-12)23-2)18-19-7-4-16(20-18)21-8-5-13(22)6-9-21/h4,7,10-11,13,22H,5-6,8-9H2,1-3H3
• InChIKey: REOSKZOTKPJJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dimethoxy-5-methylphenyl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(2,3-dimethoxy-5-methylphenyl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(2,3-dimethoxy-5-methylphenyl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6186109
• LogD (pH = 7.4): 2.67506
• Log P: 2.6758308
• 摩尔折射率: 104.5674 cm^3
• 极化性: 35.852848 Å^3
• 极化表面积: 67.71 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: 1.81
• LOG S: -3.15
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4