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

• ChemBase编号: 669968
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: N1(Cc2c(OCC(CN3CCCCC3)O)cccc2)CCC(CC1)F
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCC(CC1)F
• InChI: InChI=1S/C20H31FN2O2/c21-18-8-12-23(13-9-18)14-17-6-2-3-7-20(17)25-16-19(24)15-22-10-4-1-5-11-22/h2-3,6-7,18-19,24H,1,4-5,8-16H2
• InChIKey: DGBMAVOQJQEPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-fluoropiperidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(4-fluoropiperidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{2-[(4-fluoropiperidin-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): -3.4167209
• LogD (pH = 7.4): 0.025192624
• Log P: 2.2047985
• 摩尔折射率: 99.2197 cm^3
• 极化性: 38.677357 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: 2.91
• LOG S: -3.23
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7