{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 681677
• 分子式: C22H28FNO2
• 平均质量: 357.4616232
• 单一同位素质量: 357.21040736
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1F)OC)Cc1ccccc1C
• InChI: InChI=1S/C22H28FNO2/c1-17-6-3-4-7-18(17)13-22(16-25)10-5-11-24(15-22)14-19-8-9-20(26-2)12-21(19)23/h3-4,6-9,12,25H,5,10-11,13-16H2,1-2H3
• InChIKey: VCJSWVYMCFSYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-(2-fluoro-4-methoxybenzyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8841065
• LogD (pH = 7.4): 3.6421192
• Log P: 4.304036
• 摩尔折射率: 103.8039 cm^3
• 极化性: 39.921993 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -2.94
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5