N4-[4-(3-methoxyphenyl)phenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide

• ChemBase编号: 323701
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCN(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CC1)N(C)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C21H26N4O3/c1-23(2)21(27)25-13-11-24(12-14-25)20(26)22-18-9-7-16(8-10-18)17-5-4-6-19(15-17)28-3/h4-10,15H,11-14H2,1-3H3,(H,22,26)
• InChIKey: QZXLEZQAEGKUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[4-(3-methoxyphenyl)phenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide
• IUPAC传统名: N4-[4-(3-methoxyphenyl)phenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide
• 别名: N'-(3'-methoxybiphenyl-4-yl)-N,N-dimethylpiperazine-1,4-dicarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.12
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.49

JChem

• 摩尔折射率: 109.7819 cm^3
• 极化性: 42.465908 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.355911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0021374
• LogD (pH = 7.4): 2.002137
• Log P: 2.0021374