1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 430253
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C21H24FN3O/c1-14-3-6-20(23-12-14)21(26)7-9-25(10-8-21)13-19-15(2)17-11-16(22)4-5-18(17)24-19/h3-6,11-12,24,26H,7-10,13H2,1-2H3
• InChIKey: WJSGEAROOSSEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63859147
• LogD (pH = 7.4): 2.4202423
• Log P: 3.2374296
• 摩尔折射率: 101.5611 cm^3
• 极化性: 39.867558 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 1.73
• LOG S: -2.25
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3