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

• ChemBase编号: 490589
• 分子式: C22H28FNO3
• 平均质量: 373.4610232
• 单一同位素质量: 373.20532198
• SMILES: N1(CC(Cc2cc(OC)ccc2)(CO)CCC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C22H28FNO3/c1-26-19-6-3-5-17(11-19)13-22(16-25)9-4-10-24(15-22)14-18-7-8-20(23)21(12-18)27-2/h3,5-8,11-12,25H,4,9-10,13-16H2,1-2H3
• InChIKey: ASMYDWGUXRBNRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1059556
• LogD (pH = 7.4): 2.8758223
• Log P: 3.6329434
• 摩尔折射率: 105.2259 cm^3
• 极化性: 40.677887 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: -3.26
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5