1-{1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase ID: 700448
• Molecular Formular: C30H42N4O2
• Molecular Mass: 490.68008
• Monoisotopic Mass: 490.3307766
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CC(C(=O)N(CC)CC)CCC3)CC2)cc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)CC
• InChI: InChI=1S/C30H42N4O2/c1-5-32(6-2)30(36)24-8-7-17-34(21-24)27-15-18-33(19-16-27)26-12-10-25(11-13-26)31-29(35)28-14-9-22(3)20-23(28)4/h9-14,20,24,27H,5-8,15-19,21H2,1-4H3,(H,31,35)
• InChIKey: MEZULPLBELSAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}-N,N-diethylpiperidine-3-carboxamide
• Synonyms: 1'-{4-[(2,4-dimethylbenzoyl)amino]phenyl}-N,N-diethyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3770729
• LogD (pH = 7.4): 2.490981
• Log P: 4.809867
• Molar Refractivity: 150.8943 cm^3
• Polarizability: 56.515877 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.68
• LOG S: -6.36
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5