3-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2,2-dimethylpropan-1-ol

• ChemBase编号: 429253
• 分子式: C16H25FN2O
• 平均质量: 280.3809032
• 单一同位素质量: 280.19509165
• SMILES: N1(CC(CO)(C)C)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: OCC(CN1CCCC(C1)Nc1cccc(c1)F)(C)C
• InChI: InChI=1S/C16H25FN2O/c1-16(2,12-20)11-19-8-4-7-15(10-19)18-14-6-3-5-13(17)9-14/h3,5-6,9,15,18,20H,4,7-8,10-12H2,1-2H3
• InChIKey: KXBPOCNAXRGOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• 别名: 3-{3-[(3-fluorophenyl)amino]-1-piperidinyl}-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75885946
• LogD (pH = 7.4): 0.8585763
• Log P: 2.4144678
• 摩尔折射率: 81.6155 cm^3
• 极化性: 30.951529 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 3.33
• LOG S: -2.64
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5