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

• ChemBase编号: 776235
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [nH]1c2c(c(c1CC)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)CC
• InChI: InChI=1S/C22H29N3O2/c1-5-9-25-13-16(7-8-20(25)26)22(27)23-12-17-10-14(3)11-18-15(4)19(6-2)24-21(17)18/h5,10-11,16,24H,1,6-9,12-13H2,2-4H3,(H,23,27)
• InChIKey: VYDPONAGRPPKAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871182
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.187432
• LogD (pH = 7.4): 3.1874323
• Log P: 3.1874323
• 摩尔折射率: 109.1783 cm^3
• 极化性: 42.532005 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: 3.06
• LOG S: -4.49
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6