N-(5-acetamido-2-methoxyphenyl)-3-phenylpiperazine-1-carboxamide

• ChemBase编号: 758490
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCNC(C1)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C20H24N4O3/c1-14(25)22-16-8-9-19(27-2)17(12-16)23-20(26)24-11-10-21-18(13-24)15-6-4-3-5-7-15/h3-9,12,18,21H,10-11,13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: SXPRYJGAVUZART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-methoxyphenyl)-3-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-methoxyphenyl)-3-phenylpiperazine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-methoxyphenyl]-3-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.713334
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.050203253
• LogD (pH = 7.4): 1.4379406
• Log P: 1.6531137
• 摩尔折射率: 105.7555 cm^3
• 极化性: 39.657528 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4