1-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 409908
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C19H24FN3O/c1-13-16-10-14(20)6-7-17(16)21-18(13)12-22-8-2-4-15(11-22)23-9-3-5-19(23)24/h6-7,10,15,21H,2-5,8-9,11-12H2,1H3
• InChIKey: XUJSPRTYLRBNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.810827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.0106515
• LogD (pH = 7.4): 1.7797256
• Log P: 2.5276353
• 摩尔折射率: 93.2191 cm^3
• 极化性: 36.632145 Å^3
• 极化表面积: 39.34 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: 2.25
• LOG S: -3.52
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3