[3-(prop-2-en-1-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol

• ChemBase ID: 858153
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C16H25N3O2/c1-4-6-16(11-20)7-5-8-19(10-16)15(21)14-9-13(12(2)3)17-18-14/h4,9,12,20H,1,5-8,10-11H2,2-3H3,(H,17,18)
• InChIKey: UBYTURMCXVMLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(prop-2-en-1-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• Synonyms: {3-allyl-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.72228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7679073
• LogD (pH = 7.4): 1.76602
• Log P: 1.7680336
• Molar Refractivity: 84.3201 cm^3
• Polarizability: 31.64974 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.69
• LOG S: -1.92
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5