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

• ChemBase ID: 323701
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[4-(3-methoxyphenyl)phenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide
• IUPAC Traditional name: N4-[4-(3-methoxyphenyl)phenyl]-N1,N1-dimethylpiperazine-1,4-dicarboxamide
• Synonyms: N'-(3'-methoxybiphenyl-4-yl)-N,N-dimethylpiperazine-1,4-dicarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.12
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.49

JChem

• Molar Refractivity: 109.7819 cm^3
• Polarizability: 42.465908 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.355911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0021374
• LogD (pH = 7.4): 2.002137
• Log P: 2.0021374