N-[(5-methylpyrazin-2-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 769152
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C1(C(=O)NCc2ncc(nc2)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCc1ncc(nc1)C
• InChI: InChI=1S/C21H26N4O/c1-16-13-23-19(14-22-16)15-24-20(26)21(25-9-5-2-6-10-25)11-17-7-3-4-8-18(17)12-21/h3-4,7-8,13-14H,2,5-6,9-12,15H2,1H3,(H,24,26)
• InChIKey: RWTWRACLOXRHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.38397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70578307
• LogD (pH = 7.4): 1.0602108
• Log P: 1.7781597
• 摩尔折射率: 101.6889 cm^3
• 极化性: 39.58414 Å^3
• 极化表面积: 58.12 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: 2.22
• LOG S: -3.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4