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

• ChemBase编号: 430357
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H26N2OS/c1-15-9-10-20(25-15)21(24)22(2)18-8-5-11-23(14-18)19-12-16-6-3-4-7-17(16)13-19/h3-4,6-7,9-10,18-19H,5,8,11-14H2,1-2H3
• InChIKey: IIPRGMWCASNTEF-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,5-dimethylthiophene-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,5-dimethylthiophene-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N,5-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.605072
• LogD (pH = 7.4): 3.3659115
• Log P: 4.4269795
• 摩尔折射率: 104.4537 cm^3
• 极化性: 39.669384 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: 3.86
• LOG S: -4.65
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3