N4-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase ID: 710804
• Molecular Formular: C21H31ClN4O2
• Molecular Mass: 406.94944
• Monoisotopic Mass: 406.21355393
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN4O2/c1-24(2)21(28)26-12-9-17(10-13-26)20(27)23-19-4-3-11-25(15-19)14-16-5-7-18(22)8-6-16/h5-8,17,19H,3-4,9-15H2,1-2H3,(H,23,27)
• InChIKey: GEHYJUYOCMWAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• Synonyms: N~4~-[1-(4-chlorobenzyl)-3-piperidinyl]-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.075099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14697848
• LogD (pH = 7.4): 1.6271516
• Log P: 1.8334414
• Molar Refractivity: 112.4779 cm^3
• Polarizability: 43.445496 Å^3
• Polar Surface Area: 55.89 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: 2.48
• LOG S: -3.82
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4