3-[({[1-(4-fluorophenyl)cyclopentyl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 745074
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: C1(c2ccc(cc2)F)(CNCC2(O)CNCCC2)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CNCC2(O)CCCNC2)CCCC1
• InChI: InChI=1S/C18H27FN2O/c19-16-6-4-15(5-7-16)17(8-1-2-9-17)12-21-14-18(22)10-3-11-20-13-18/h4-7,20-22H,1-3,8-14H2
• InChIKey: BFTGUQNHRSMGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[1-(4-fluorophenyl)cyclopentyl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({[1-(4-fluorophenyl)cyclopentyl]methyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({[1-(4-fluorophenyl)cyclopentyl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.060105
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.2337408
• LogD (pH = 7.4): -0.9579801
• Log P: 2.4661708
• 摩尔折射率: 86.6644 cm^3
• 极化性: 34.210567 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 3
• Log P: 2.59
• LOG S: -2.64
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5