N-cyclopropyl-1-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 478573
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H31N5O2/c1-2-18-17(12-21-23-18)20(27)24-10-7-16(8-11-24)25-9-3-4-14(13-25)19(26)22-15-5-6-15/h12,14-16H,2-11,13H2,1H3,(H,21,23)(H,22,26)
• InChIKey: SGXXDQGWVTUGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.434296
• Log P: 0.54545045
• Molar Refractivity: 105.4447 cm^3
• Polarizability: 39.928246 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.535969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.806859

供应商提供(Chembridge)

• Log P: 0.18
• LOG S: -3.39
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2