[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase ID: 677783
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-2-9-19(14-23)10-6-11-22(13-19)18(24)16-12-20-21-17(16)15-7-4-3-5-8-15/h2,12,15,23H,1,3-11,13-14H2,(H,20,21)
• InChIKey: YWXJMVLOXZCMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• Synonyms: {3-allyl-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.198372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7179017
• LogD (pH = 7.4): 2.7179427
• Log P: 2.7180126
• Molar Refractivity: 96.4434 cm^3
• Polarizability: 36.440716 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: 2.49
• LOG S: -3.74
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5