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

• ChemBase ID: 314892
• Molecular Formular: C20H35N3O2
• Molecular Mass: 349.5108
• Monoisotopic Mass: 349.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C(CC)CC)CC2)CCC1)NC1CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)CC
• InChI: InChI=1S/C20H35N3O2/c1-3-15(4-2)20(25)22-12-9-18(10-13-22)23-11-5-6-16(14-23)19(24)21-17-7-8-17/h15-18H,3-14H2,1-2H3,(H,21,24)
• InChIKey: KJVQFSQOUYJSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.636749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6830812
• LogD (pH = 7.4): -0.35725245
• Log P: 1.6878455
• Molar Refractivity: 100.2718 cm^3
• Polarizability: 39.32225 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -2.33
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4