4-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}-1,4-dimethylpiperidine

• ChemBase编号: 646374
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(CC(C1)Oc1ccc(F)cc1)CC1(CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)(C)CN1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O/c1-17(7-9-19(2)10-8-17)13-20-11-16(12-20)21-15-5-3-14(18)4-6-15/h3-6,16H,7-13H2,1-2H3
• InChIKey: KCQKGIAZYQQRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}-1,4-dimethylpiperidine
• IUPAC传统名: 4-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}-1,4-dimethylpiperidine
• 别名: 4-{[3-(4-fluorophenoxy)azetidin-1-yl]methyl}-1,4-dimethylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1797009
• LogD (pH = 7.4): 0.61592555
• Log P: 2.7305708
• 摩尔折射率: 83.1251 cm^3
• 极化性: 32.505615 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 3.14
• LOG S: -3.01
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4