4,6-dimethyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 337238
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16-14-17(2)23-21(26)20(16)22(27)24-19-11-7-13-25(15-19)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: BPPZHLLQBYXNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyridine-3-carboxamide
• Synonyms: 4,6-dimethyl-2-oxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.036787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.60501564
• LogD (pH = 7.4): 1.1052406
• Log P: 2.4081845
• Molar Refractivity: 110.1385 cm^3
• Polarizability: 41.723682 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.71
• LOG S: -4.88
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6