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

• ChemBase编号: 832296
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(ncc1C)C)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nc(C)ncc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H27N3O2/c1-15-13-21-16(2)22-19(15)23-10-8-20(14-24,9-11-23)12-17-4-6-18(25-3)7-5-17/h4-7,13,24H,8-12,14H2,1-3H3
• InChIKey: IAESGYUGQXKVAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.77245
• LogD (pH = 7.4): 3.4463534
• Log P: 3.4683998
• 摩尔折射率: 101.2296 cm^3
• 极化性: 38.018536 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: 2.69
• LOG S: -3.99
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5