[1-(2,5-dimethylpyrimidin-4-yl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 325074
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(N2CC(Cc3cc(OC)ccc3)(CO)CCC2)nc(ncc1C)C
• Canonical SMILES: OCC1(CCCN(C1)c1nc(C)ncc1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O2/c1-15-12-21-16(2)22-19(15)23-9-5-8-20(13-23,14-24)11-17-6-4-7-18(10-17)25-3/h4,6-7,10,12,24H,5,8-9,11,13-14H2,1-3H3
• InChIKey: WYEJMJRDYGPOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,5-dimethylpyrimidin-4-yl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,5-dimethylpyrimidin-4-yl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxybenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9229488
• LogD (pH = 7.4): 3.592565
• Log P: 3.6143394
• 摩尔折射率: 101.0756 cm^3
• 极化性: 38.0191 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: 2.65
• LOG S: -3.95
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5