1-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 592371
• 分子式: C20H30F2N2O2
• 平均质量: 368.4612064
• 单一同位素质量: 368.22753465
• SMILES: C1(CCN(Cc2c(OCC(CN3CCCCC3)O)cccc2)CC1)(F)F
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCC(CC1)(F)F
• InChI: InChI=1S/C20H30F2N2O2/c21-20(22)8-12-24(13-9-20)14-17-6-2-3-7-19(17)26-16-18(25)15-23-10-4-1-5-11-23/h2-3,6-7,18,25H,1,4-5,8-16H2
• InChIKey: BFIMWBIXSYVGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0595174
• LogD (pH = 7.4): 1.2701765
• Log P: 3.065371
• 摩尔折射率: 98.7901 cm^3
• 极化性: 38.401283 Å^3
• 极化表面积: 35.94 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: 2.44
• LOG S: -2.96
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7