{4-[(4-methoxyphenyl)methyl]-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 441269
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(ncc(CN2CCC(Cc3ccc(cc3)OC)(CC2)CO)cn1)c1c(C)cccc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(nc1)c1ccccc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H31N3O2/c1-20-5-3-4-6-24(20)25-27-16-22(17-28-25)18-29-13-11-26(19-30,12-14-29)15-21-7-9-23(31-2)10-8-21/h3-10,16-17,30H,11-15,18-19H2,1-2H3
• InChIKey: MZKNEWMEUNFXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl}methanol
• 别名: (4-(4-methoxybenzyl)-1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6802427
• LogD (pH = 7.4): 3.4718757
• Log P: 4.414941
• 摩尔折射率: 135.8169 cm^3
• 极化性: 48.790306 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.31
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6