N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 541757
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(C(=O)N(Cc2nc(c[nH]2)C)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)C
• InChI: InChI=1S/C21H28N4O/c1-16-14-22-19(23-16)15-24(2)20(26)21(25-10-6-3-7-11-25)12-17-8-4-5-9-18(17)13-21/h4-5,8-9,14H,3,6-7,10-13,15H2,1-2H3,(H,22,23)
• InChIKey: CCUGHLPOIJQREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9995365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88476545
• LogD (pH = 7.4): 1.3513868
• Log P: 2.3104053
• 摩尔折射率: 103.7034 cm^3
• 极化性: 40.034386 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.55
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4