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

• ChemBase编号: 702375
• 分子式: C20H22FN3
• 平均质量: 323.4071832
• 单一同位素质量: 323.17977594
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H22FN3/c1-14-18-12-17(21)2-3-19(18)23-20(14)13-24-10-6-16(7-11-24)15-4-8-22-9-5-15/h2-5,8-9,12,16,23H,6-7,10-11,13H2,1H3
• InChIKey: DMSXHPUENZVCFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.81085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.46961495
• LogD (pH = 7.4): 2.2793927
• Log P: 3.643046
• 摩尔折射率: 95.451 cm^3
• 极化性: 37.426277 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -1.7
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3