N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

• ChemBase编号: 503021
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C22H33N3O2/c1-5-20-16(3)19-13-15(2)12-18(21(19)24-20)14-23-22(26)17-6-8-25(9-7-17)10-11-27-4/h12-13,17,24H,5-11,14H2,1-4H3,(H,23,26)
• InChIKey: CGDUCCXSJZHBSV-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-(2-methoxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.987617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11729283
• LogD (pH = 7.4): 1.7923028
• Log P: 3.2051997
• 摩尔折射率: 111.5876 cm^3
• 极化性: 43.7927 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7