N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}piperidin-3-amine

• ChemBase编号: 731457
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: C1(c2cc(F)ccc2)(CNC2CNCCC2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC1CCCNC1
• InChI: InChI=1S/C17H25FN2O/c18-15-4-1-3-14(11-15)17(6-9-21-10-7-17)13-20-16-5-2-8-19-12-16/h1,3-4,11,16,19-20H,2,5-10,12-13H2
• InChIKey: SQNHFJNGAPPPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}piperidin-3-amine
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}piperidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7098868
• LogD (pH = 7.4): -0.519911
• Log P: 1.9845762
• 摩尔折射率: 82.632 cm^3
• 极化性: 32.442047 Å^3
• 极化表面积: 33.29 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -1.93
• 极化表面积: 33.29 Å^2
• 可自由旋转的化学键: 4