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

• ChemBase ID: 682480
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(C(=O)C(CC)CC)CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)CC
• InChI: InChI=1S/C23H36N4O2/c1-3-18(4-2)23(29)26-14-10-21(11-15-26)27-13-7-8-19(17-27)22(28)25-16-20-9-5-6-12-24-20/h5-6,9,12,18-19,21H,3-4,7-8,10-11,13-17H2,1-2H3,(H,25,28)
• InChIKey: LCMSMMVZIJYGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(2-ethylbutanoyl)-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): -1.5821666
• LogD (pH = 7.4): -0.26744932
• Log P: 1.8105536
• Molar Refractivity: 114.9941 cm^3
• Polarizability: 45.060665 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -2.38
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7