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

• ChemBase编号: 477072
• 分子式: C20H22FN3
• 平均质量: 323.4071832
• 单一同位素质量: 323.17977594
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H22FN3/c1-23-17(13-15-12-16(21)8-9-19(15)23)14-24-11-5-3-7-20(24)18-6-2-4-10-22-18/h2,4,6,8-10,12-13,20H,3,5,7,11,14H2,1H3
• InChIKey: AKNBBGXHCILCJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0427303
• LogD (pH = 7.4): 3.642485
• Log P: 3.9503787
• 摩尔折射率: 94.4986 cm^3
• 极化性: 37.501057 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.15
• LOG S: -1.94
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3