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

• ChemBase编号: 677399
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cc(cc2)F)CCN1CCCCC1=O
• InChI: InChI=1S/C18H24FN3O/c1-13-15-11-14(19)6-7-16(15)20-17(13)12-21(2)9-10-22-8-4-3-5-18(22)23/h6-7,11,20H,3-5,8-10,12H2,1-2H3
• InChIKey: IBMFCLWOLCJLRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.81108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.02523704
• LogD (pH = 7.4): 1.7449932
• Log P: 2.5066395
• 摩尔折射率: 90.6089 cm^3
• 极化性: 35.519703 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.95
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5