1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 591939
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C17H22FN3O/c1-19-17(22)16-5-3-4-8-21(16)11-14-10-12-9-13(18)6-7-15(12)20(14)2/h6-7,9-10,16H,3-5,8,11H2,1-2H3,(H,19,22)
• InChIKey: HKFVJOMMGMDQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(5-fluoro-1-methylindol-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.164036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.37152684
• LogD (pH = 7.4): 1.960777
• Log P: 2.2568228
• 摩尔折射率: 85.3686 cm^3
• 极化性: 33.673985 Å^3
• 极化表面积: 37.27 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: 1.61
• LOG S: -2.79
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3