1-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 443567
• 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)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C19H24FN3O/c1-13-16-11-14(20)4-5-17(16)21-18(13)12-22-9-6-15(7-10-22)23-8-2-3-19(23)24/h4-5,11,15,21H,2-3,6-10,12H2,1H3
• InChIKey: FAHTTYLUAYWLCP-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-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

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): -0.55763143
• LogD (pH = 7.4): 1.2164686
• Log P: 2.0702324
• 摩尔折射率: 93.4399 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: 2.15
• LOG S: -3.44
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3