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

• ChemBase编号: 386095
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CN1C(=O)CCCC1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c1-14-12-15-6-2-3-7-16(15)21(14)11-9-19-17(22)13-20-10-5-4-8-18(20)23/h2-3,6-7,12H,4-5,8-11,13H2,1H3,(H,19,22)
• InChIKey: UCTAVLOMNXBBEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.717434
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3070724
• LogD (pH = 7.4): 1.3070724
• Log P: 1.3070724
• 摩尔折射率: 89.781 cm^3
• 极化性: 35.555325 Å^3
• 极化表面积: 54.34 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: 1.98
• LOG S: -3.18
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5