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

• ChemBase编号: 330191
• 分子式: C20H22ClF2NO
• 平均质量: 365.8445864
• 单一同位素质量: 365.13579845
• SMILES: N1(CC(Cc2cc(Cl)ccc2)(CO)CCC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1)F)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClF2NO/c21-17-4-1-3-15(9-17)11-20(14-25)7-2-8-24(13-20)12-16-5-6-18(22)19(23)10-16/h1,3-6,9-10,25H,2,7-8,11-14H2
• InChIKey: KZTKXZIOLSXXMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4833496
• LogD (pH = 7.4): 4.1973915
• Log P: 4.6950326
• 摩尔折射率: 97.3207 cm^3
• 极化性: 37.18787 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: 4.57
• LOG S: -4.35
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5