5-fluoro-3-methyl-2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 770876
• 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(CC1)OCc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C21H24FN3O/c1-15-19-12-16(22)5-6-20(19)24-21(15)13-25-10-7-18(8-11-25)26-14-17-4-2-3-9-23-17/h2-6,9,12,18,24H,7-8,10-11,13-14H2,1H3
• InChIKey: IUBDCYLPJXUWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indole
• 别名: 5-fluoro-3-methyl-2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.81085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26129514
• LogD (pH = 7.4): 2.01914
• Log P: 3.1389878
• 摩尔折射率: 101.2313 cm^3
• 极化性: 40.0199 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.04
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5