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

• ChemBase编号: 318854
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(N2CCC(Cc3ccc(Cl)cc3)(CC2)CO)cc(ncn1)OC
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc(c1)OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-24-17-10-16(20-13-21-17)22-8-6-18(12-23,7-9-22)11-14-2-4-15(19)5-3-14/h2-5,10,13,23H,6-9,11-12H2,1H3
• InChIKey: WXWWSKQZRNMCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-yl}methanol
• 别名: [4-(4-chlorobenzyl)-1-(6-methoxypyrimidin-4-yl)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): 3.4576898
• LogD (pH = 7.4): 3.5271385
• Log P: 3.5281017
• 摩尔折射率: 96.6823 cm^3
• 极化性: 36.368378 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: 3.43
• LOG S: -4.67
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5