N-methyl-N-(4-{2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]acetamido}phenyl)acetamide

• ChemBase编号: 650608
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(c2c(cncc2)C)CCN(CC(=O)Nc2ccc(N(C(=O)C)C)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H27N5O2/c1-16-14-22-9-8-20(16)26-12-10-25(11-13-26)15-21(28)23-18-4-6-19(7-5-18)24(3)17(2)27/h4-9,14H,10-13,15H2,1-3H3,(H,23,28)
• InChIKey: VXNNGIFBLXITCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4-{2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]acetamido}phenyl)acetamide
• IUPAC传统名: N-methyl-N-(4-{2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]acetamido}phenyl)acetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.594135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29575145
• LogD (pH = 7.4): 0.3015881
• Log P: 1.2382199
• 摩尔折射率: 111.7618 cm^3
• 极化性: 41.688133 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.98
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5