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

• ChemBase编号: 584923
• 分子式: C22H28FNO3
• 平均质量: 373.4610232
• 单一同位素质量: 373.20532198
• SMILES: N1(Cc2cc(c(cc2)F)OC)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: COc1ccc(cc1)CC1(CO)CCN(CC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C22H28FNO3/c1-26-19-6-3-17(4-7-19)14-22(16-25)9-11-24(12-10-22)15-18-5-8-20(23)21(13-18)27-2/h3-8,13,25H,9-12,14-16H2,1-2H3
• InChIKey: KPLGCGPWKRKNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [1-(4-fluoro-3-methoxybenzyl)-4-(4-methoxybenzyl)-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): 0.9484335
• LogD (pH = 7.4): 2.718422
• Log P: 3.4770358
• 摩尔折射率: 105.3799 cm^3
• 极化性: 40.677315 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.17
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5