N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 535971
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H31N3O2/c1-27(26(30)25-15-20-10-11-23(31-3)16-24(20)28(25)2)21-9-6-12-29(17-21)22-13-18-7-4-5-8-19(18)14-22/h4-5,7-8,10-11,15-16,21-22H,6,9,12-14,17H2,1-3H3
• InChIKey: FINOWLJSMWPEDU-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]-6-methoxy-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-6-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8821355
• LogD (pH = 7.4): 2.5662425
• Log P: 3.953005
• 摩尔折射率: 124.8314 cm^3
• 极化性: 48.75856 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 4.26
• LOG S: -5.26
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3