N3-[4-(3-methoxyphenyl)phenyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 669891
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)N(C)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-24(2)22(27)25-13-5-7-18(15-25)21(26)23-19-11-9-16(10-12-19)17-6-4-8-20(14-17)28-3/h4,6,8-12,14,18H,5,7,13,15H2,1-3H3,(H,23,26)
• InChIKey: WMKCFJMXYRHHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[4-(3-methoxyphenyl)phenyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[4-(3-methoxyphenyl)phenyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-(3'-methoxybiphenyl-4-yl)-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6837444
• LogD (pH = 7.4): 2.6837444
• Log P: 2.6837444
• Molar Refractivity: 110.834 cm^3
• Polarizability: 43.17767 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -4.9
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4