6-oxo-1-(prop-2-en-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 586356
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1CN(C(=O)CC1)CC=C)C
• Canonical SMILES: C=CCN1CC(CCC1=O)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H27N3O2/c1-5-8-24-12-16(6-7-19(24)25)21(26)22-11-17-9-13(2)10-18-14(3)15(4)23-20(17)18/h5,9-10,16,23H,1,6-8,11-12H2,2-4H3,(H,22,26)
• InChIKey: YGBIKVRFNYYUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(prop-2-en-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(prop-2-en-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide
• 别名: 1-allyl-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.851181
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6649098
• LogD (pH = 7.4): 2.6649098
• Log P: 2.6649098
• 摩尔折射率: 104.6543 cm^3
• 极化性: 40.68784 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 2.52
• LOG S: -3.93
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5