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

• ChemBase编号: 360519
• 分子式: C20H22ClF2NO
• 平均质量: 365.8445864
• 单一同位素质量: 365.13579845
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)Cl)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H22ClF2NO/c21-17-5-2-15(3-6-17)12-24-9-1-8-20(13-24,14-25)11-16-4-7-18(22)10-19(16)23/h2-7,10,25H,1,8-9,11-14H2
• InChIKey: VCRQXPAUVWQEBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5707226
• LogD (pH = 7.4): 4.2580867
• Log P: 4.6950326
• 摩尔折射率: 97.3207 cm^3
• 极化性: 37.191414 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.64
• LOG S: -4.07
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5