N-methyl-N-(4-{2-[3-(pyridine-2-carbonyl)piperidin-1-yl]acetamido}phenyl)acetamide

• ChemBase编号: 565440
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C1(C(=O)c2ncccc2)CN(CC(=O)Nc2ccc(N(C(=O)C)C)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-16(27)25(2)19-10-8-18(9-11-19)24-21(28)15-26-13-5-6-17(14-26)22(29)20-7-3-4-12-23-20/h3-4,7-12,17H,5-6,13-15H2,1-2H3,(H,24,28)
• InChIKey: YZUKRGFBQPPHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4-{2-[3-(pyridine-2-carbonyl)piperidin-1-yl]acetamido}phenyl)acetamide
• IUPAC传统名: N-methyl-N-(4-{2-[3-(pyridine-2-carbonyl)piperidin-1-yl]acetamido}phenyl)acetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-[3-(pyridin-2-ylcarbonyl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.587133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4786572
• LogD (pH = 7.4): 1.3212713
• Log P: 1.3556662
• 摩尔折射率: 111.845 cm^3
• 极化性: 42.532585 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.6
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6