{4-[(4-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl}methanol

• ChemBase编号: 619544
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(Cc2ccncc2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccncc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H26N2O2/c1-24-19-4-2-17(3-5-19)14-20(16-23)8-12-22(13-9-20)15-18-6-10-21-11-7-18/h2-7,10-11,23H,8-9,12-16H2,1H3
• InChIKey: MAVOZPJIXPYZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl}methanol
• 别名: [4-(4-methoxybenzyl)-1-(4-pyridinylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6435606
• LogD (pH = 7.4): 1.1004525
• Log P: 2.2743328
• 摩尔折射率: 96.5434 cm^3
• 极化性: 37.618816 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.2
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5