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

• ChemBase编号: 836010
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CN(C(=O)CC1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCC(=O)N(C1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-5-17-13(3)16-9-12(2)8-15(19(16)22-17)10-21-20(25)14-6-7-18(24)23(4)11-14/h8-9,14,22H,5-7,10-11H2,1-4H3,(H,21,25)
• InChIKey: TWOMCZFUELNOLC-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]-1-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.845164
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4561825
• LogD (pH = 7.4): 2.4561825
• Log P: 2.4561825
• 摩尔折射率: 100.0156 cm^3
• 极化性: 39.081596 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.56
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4