N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-1,2-dimethyl-1H-indole-3-carboxamide

• ChemBase编号: 436469
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NC1CCCN(C1)C1Cc3c(C1)cccc3)c(n2C)C
• InChI: InChI=1S/C26H31N3O2/c1-17-25(23-15-22(31-3)10-11-24(23)28(17)2)26(30)27-20-9-6-12-29(16-20)21-13-18-7-4-5-8-19(18)14-21/h4-5,7-8,10-11,15,20-21H,6,9,12-14,16H2,1-3H3,(H,27,30)
• InChIKey: MFBDGIOBFQZHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-1,2-dimethyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-1,2-dimethylindole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-methoxy-1,2-dimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.705687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92850035
• LogD (pH = 7.4): 2.607608
• Log P: 4.008889
• 摩尔折射率: 125.2069 cm^3
• 极化性: 48.67792 Å^3
• 极化表面积: 46.5 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: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.16
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3