N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 503840
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CN(C(=O)CC1)CC=C)C)CC
• Canonical SMILES: C=CCN1CC(CCC1=O)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)CC
• InChI: InChI=1S/C21H27N3O2/c1-4-10-24-13-16(7-9-20(24)25)21(26)22-12-15-6-8-19-17(11-15)14(3)18(5-2)23-19/h4,6,8,11,16,23H,1,5,7,9-10,12-13H2,2-3H3,(H,22,26)
• InChIKey: LTNUKMSUPCASJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1-allyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.830156
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6740108
• LogD (pH = 7.4): 2.674011
• Log P: 2.674011
• 摩尔折射率: 104.1371 cm^3
• 极化性: 40.766296 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.0
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6