{4-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-yl}methanol

• ChemBase编号: 565996
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(Cc2cnccc2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H26N2O2/c1-24-19-6-4-17(5-7-19)13-20(16-23)8-11-22(12-9-20)15-18-3-2-10-21-14-18/h2-7,10,14,23H,8-9,11-13,15-16H2,1H3
• InChIKey: YTDJBDNHFGDXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-yl}methanol
• 别名: [4-(4-methoxybenzyl)-1-(3-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): -0.56933314
• LogD (pH = 7.4): 1.18834
• Log P: 2.2743328
• 摩尔折射率: 96.5434 cm^3
• 极化性: 37.619076 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: -2.19
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5