4-fluoro-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenol

• ChemBase编号: 446385
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1c(ccc(c1)F)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CC(C1)N1CCCCC1C)O
• InChI: InChI=1S/C16H23FN2O/c1-12-4-2-3-7-19(12)15-10-18(11-15)9-13-8-14(17)5-6-16(13)20/h5-6,8,12,15,20H,2-4,7,9-11H2,1H3
• InChIKey: TYRCIRMMSGPGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenol
• IUPAC传统名: 4-fluoro-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenol
• 别名: 4-fluoro-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.242717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12555195
• LogD (pH = 7.4): 1.5285645
• Log P: 2.0854788
• 摩尔折射率: 79.0791 cm^3
• 极化性: 30.589056 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.26
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3