[1-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)piperidin-2-yl]methanamine

• ChemBase编号: 379263
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1C(=O)c1c(C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C17H22FN3O/c1-11-14-9-12(18)6-7-15(14)20(2)16(11)17(22)21-8-4-3-5-13(21)10-19/h6-7,9,13H,3-5,8,10,19H2,1-2H3
• InChIKey: GTFMLRGHQWRQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)piperidin-2-yl]methanamine
• IUPAC传统名: [1-(5-fluoro-1,3-dimethylindole-2-carbonyl)piperidin-2-yl]methanamine
• 别名: ({1-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]piperidin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6612523
• LogD (pH = 7.4): 0.5229177
• Log P: 2.2829502
• 摩尔折射率: 85.8101 cm^3
• 极化性: 33.38999 Å^3
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.27
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 2