N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 321540
• 分子式: C24H26N2OS
• 平均质量: 390.54104
• 单一同位素质量: 390.17658446
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)sc2c(c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc2c(s1)cccc2)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N2OS/c1-25(24(27)23-15-19-9-4-5-11-22(19)28-23)20-10-6-12-26(16-20)21-13-17-7-2-3-8-18(17)14-21/h2-5,7-9,11,15,20-21H,6,10,12-14,16H2,1H3
• InChIKey: YBYYSOCIAMNCAB-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]-N-methyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1580727
• LogD (pH = 7.4): 3.9297764
• Log P: 4.8767014
• 摩尔折射率: 115.6317 cm^3
• 极化性: 45.457718 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.74
• LOG S: -6.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3