N-(2-methoxyethyl)-3-(2-methyl-1H-indol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 517456
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1c(C)cc2c1cccc2)C1CCN(CC1)C
• InChI: InChI=1S/C21H31N3O2/c1-17-16-18-6-4-5-7-20(18)23(17)13-10-21(25)24(14-15-26-3)19-8-11-22(2)12-9-19/h4-7,16,19H,8-15H2,1-3H3
• InChIKey: CCVSTPMBCGAHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(2-methyl-1H-indol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(2-methylindol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
• 别名: N-(2-methoxyethyl)-3-(2-methyl-1H-indol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0148319
• LogD (pH = 7.4): 0.7421728
• Log P: 1.8304814
• 摩尔折射率: 106.0851 cm^3
• 极化性: 42.11068 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 2.89
• LOG S: -4.28
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7