6-(2,3-dihydro-1H-isoindol-2-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 418340
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)Cc2c(C1)cccc2
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-25-13-5-4-8-20(25)11-12-23-22(27)17-9-10-21(24-14-17)26-15-18-6-2-3-7-19(18)16-26/h2-3,6-7,9-10,14,20H,4-5,8,11-13,15-16H2,1H3,(H,23,27)
• InChIKey: DOQPGNFHKMVKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1H-isoindol-2-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(1,3-dihydroisoindol-2-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(1,3-dihydro-2H-isoindol-2-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.598394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35546026
• LogD (pH = 7.4): 1.2013168
• Log P: 2.996829
• 摩尔折射率: 110.4822 cm^3
• 极化性: 41.477882 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.62
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5