{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 480592
• 分子式: C22H26ClF2NO3
• 平均质量: 425.8965464
• 单一同位素质量: 425.15692782
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(OC)c(cc1Cl)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H26ClF2NO3/c1-28-20-8-16(18(23)10-21(20)29-2)12-26-7-3-6-22(13-26,14-27)11-15-4-5-17(24)9-19(15)25/h4-5,8-10,27H,3,6-7,11-14H2,1-2H3
• InChIKey: ZGUMIQVDDKJTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-(2-chloro-4,5-dimethoxybenzyl)-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7081835
• LogD (pH = 7.4): 4.1791973
• Log P: 4.3796897
• 摩尔折射率: 110.2471 cm^3
• 极化性: 42.281734 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: 4.37
• LOG S: -3.42
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5