(3S,4S)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase编号: 607854
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O2/c1-2-24-19-8-3-14(11-21-19)12-22-10-9-17(18(23)13-22)15-4-6-16(20)7-5-15/h3-8,11,17-18,23H,2,9-10,12-13H2,1H3/t17-,18+/m0/s1
• InChIKey: RCFBLXBDRBQFDZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5588138
• LogD (pH = 7.4): 2.304883
• Log P: 2.9075058
• 摩尔折射率: 92.2556 cm^3
• 极化性: 35.42486 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: 3.47
• LOG S: -3.56
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5