N-cyclopropyl-1-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 620206
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1[nH]cc(c(=O)c1C)C)NC1CC1
• InChI: InChI=1S/C22H34N4O2/c1-15-12-23-20(16(2)21(15)27)14-25-10-7-19(8-11-25)26-9-3-4-17(13-26)22(28)24-18-5-6-18/h12,17-19H,3-11,13-14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: YFIGRJIOIPODKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6461527
• LogD (pH = 7.4): -0.9108041
• Log P: 1.0668842
• Molar Refractivity: 113.0293 cm^3
• Polarizability: 43.320686 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.95
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 5