N-(3-hydroxypropyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 786036
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c1(C(=O)N2CC(C(=O)NCCCO)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)C(=O)NCCCO
• InChI: InChI=1S/C16H26N4O3/c1-2-5-13-10-14(19-18-13)16(23)20-8-3-6-12(11-20)15(22)17-7-4-9-21/h10,12,21H,2-9,11H2,1H3,(H,17,22)(H,18,19)
• InChIKey: JXDFYIFIJCOLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(3-hydroxypropyl)-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.768443
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.21263762
• LogD (pH = 7.4): -0.21430406
• Log P: -0.21249267
• Molar Refractivity: 88.4186 cm^3
• Polarizability: 33.149708 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.68
• LOG S: -2.13
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 7