N'-[1-(furan-2-carbonyl)piperidin-3-yl]-N-(2-methylphenyl)ethanediamide

• ChemBase编号: 729369
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)c2occc2)CC(NC(=O)C(=O)Nc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(C(=O)Nc1ccccc1C)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C19H21N3O4/c1-13-6-2-3-8-15(13)21-18(24)17(23)20-14-7-4-10-22(12-14)19(25)16-9-5-11-26-16/h2-3,5-6,8-9,11,14H,4,7,10,12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: OGPDOUYTEQUQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[1-(furan-2-carbonyl)piperidin-3-yl]-N-(2-methylphenyl)ethanediamide
• IUPAC传统名: N'-[1-(furan-2-carbonyl)piperidin-3-yl]-N-(2-methylphenyl)ethanediamide
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-N'-(2-methylphenyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.247164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.726229
• LogD (pH = 7.4): 1.726172
• Log P: 1.7262297
• 摩尔折射率: 97.0389 cm^3
• 极化性: 36.01083 Å^3
• 极化表面积: 91.65 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: 2
• Log P: 1.65
• LOG S: -3.2
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4