N3,N3-diethyl-N1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 427719
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1C)N1CCCC1)CC
• InChI: InChI=1S/C22H34N4O2/c1-4-24(5-2)21(27)18-10-9-15-26(16-18)22(28)23-19-11-8-12-20(17(19)3)25-13-6-7-14-25/h8,11-12,18H,4-7,9-10,13-16H2,1-3H3,(H,23,28)
• InChIKey: OEDDGLYNWSMCBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3,N3-diethyl-N1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3,N3-diethyl-N1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~,N~3~-diethyl-N~1~-(2-methyl-3-pyrrolidin-1-ylphenyl)piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.494406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8802612
• LogD (pH = 7.4): 2.9343338
• Log P: 2.935069
• Molar Refractivity: 115.7426 cm^3
• Polarizability: 42.93888 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.54
• LOG S: -4.19
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5