1-[1-(2-oxobutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 845070
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)C(=O)CC
• Canonical SMILES: CCC(=O)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H30N4O3/c1-2-19(26)21(28)24-12-8-18(9-13-24)25-11-5-6-16(15-25)20(27)23-14-17-7-3-4-10-22-17/h3-4,7,10,16,18H,2,5-6,8-9,11-15H2,1H3,(H,23,27)
• InChIKey: SUXQUJOYAPNDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-oxobutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(2-oxobutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(2-oxobutanoyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4467995
• LogD (pH = 7.4): -0.76654553
• Log P: 0.66764957
• Molar Refractivity: 106.5636 cm^3
• Polarizability: 41.46394 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.69
• LOG S: -1.44
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6