N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 759581
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)CN1C(=O)CCCC1)C
• Canonical SMILES: O=C(N(CCn1c(C)cc2c1cccc2)C)CN1CCCCC1=O
• InChI: InChI=1S/C19H25N3O2/c1-15-13-16-7-3-4-8-17(16)22(15)12-11-20(2)19(24)14-21-10-6-5-9-18(21)23/h3-4,7-8,13H,5-6,9-12,14H2,1-2H3
• InChIKey: ZFMOVSWRRADULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.497362
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5307485
• LogD (pH = 7.4): 1.5307485
• Log P: 1.5307485
• 摩尔折射率: 94.6777 cm^3
• 极化性: 37.399174 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 2.28
• LOG S: -3.54
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5