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

• ChemBase编号: 382497
• 分子式: C22H22F2N2O
• 平均质量: 368.4196864
• 单一同位素质量: 368.17001977
• SMILES: c1(N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)c2c(ccn1)cccc2
• Canonical SMILES: OCC1(CCCN(C1)c1nccc2c1cccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H22F2N2O/c23-18-7-6-17(20(24)12-18)13-22(15-27)9-3-11-26(14-22)21-19-5-2-1-4-16(19)8-10-25-21/h1-2,4-8,10,12,27H,3,9,11,13-15H2
• InChIKey: BDVLIPKVUSZVLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5536304
• LogD (pH = 7.4): 4.541158
• Log P: 4.6238966
• 摩尔折射率: 103.0086 cm^3
• 极化性: 39.668766 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.47
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4