1-(1-butanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 358278
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H32N4O2/c1-2-6-20(26)24-13-9-19(10-14-24)25-12-5-7-17(16-25)21(27)23-15-18-8-3-4-11-22-18/h3-4,8,11,17,19H,2,5-7,9-10,12-16H2,1H3,(H,23,27)
• InChIKey: ZOMZFKFHPOVMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-butanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-butanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-butyryl-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.569721
• LogD (pH = 7.4): -1.2550044
• Log P: 0.8229986
• Molar Refractivity: 105.8186 cm^3
• Polarizability: 41.378124 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -1.43
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6