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

• ChemBase ID: 713093
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)Nc1cc(c2ncccc2)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)c1ccccn1)CC
• InChI: InChI=1S/C22H28N4O2/c1-3-25(4-2)21(27)18-10-8-14-26(16-18)22(28)24-19-11-7-9-17(15-19)20-12-5-6-13-23-20/h5-7,9,11-13,15,18H,3-4,8,10,14,16H2,1-2H3,(H,24,28)
• InChIKey: VMGPUPAYYFBMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6935961
• LogD (pH = 7.4): 2.7228222
• Log P: 2.7232096
• Molar Refractivity: 111.3391 cm^3
• Polarizability: 43.45354 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.65
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5