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

• ChemBase编号: 730870
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)nc(ncc1C)C
• Canonical SMILES: OCC1(CCCN(C1)c1nc(C)ncc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O/c1-14-11-21-15(2)22-18(14)23-8-4-7-19(12-23,13-24)10-16-5-3-6-17(20)9-16/h3,5-6,9,11,24H,4,7-8,10,12-13H2,1-2H3
• InChIKey: WVCRBFYQVLAFHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6832821
• LogD (pH = 7.4): 4.352838
• Log P: 4.374612
• 摩尔折射率: 99.4172 cm^3
• 极化性: 37.365334 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.57
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4