{3-[(3-chlorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl}methanol

• ChemBase编号: 405748
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)cc(ncn1)OC
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc(c1)OC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-24-17-9-16(20-13-21-17)22-7-3-6-18(11-22,12-23)10-14-4-2-5-15(19)8-14/h2,4-5,8-9,13,23H,3,6-7,10-12H2,1H3
• InChIKey: LQENTGIVLSHMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6144373
• LogD (pH = 7.4): 3.6830585
• Log P: 3.684009
• 摩尔折射率: 96.5283 cm^3
• 极化性: 36.371017 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: 3.4
• LOG S: -4.64
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5