1-[2-(4-fluorophenoxy)ethyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 558681
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: C1(c2ncc(cc2)C)(CCN(CC1)CCOc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H23FN2O2/c1-15-2-7-18(21-14-15)19(23)8-10-22(11-9-19)12-13-24-17-5-3-16(20)4-6-17/h2-7,14,23H,8-13H2,1H3
• InChIKey: ZNEJBHXOUVOYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenoxy)ethyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-(4-fluorophenoxy)ethyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[2-(4-fluorophenoxy)ethyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07720542
• LogD (pH = 7.4): 1.8564925
• Log P: 2.6248217
• 摩尔折射率: 91.4955 cm^3
• 极化性: 35.423252 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.07
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5