1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 835585
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C15H24N4O2/c1-2-6-15(11-20)7-4-8-18(10-15)14(21)5-3-9-19-13-16-12-17-19/h2,12-13,20H,1,3-11H2
• InChIKey: XBJPKEMCAGPABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: {3-allyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25612542
• LogD (pH = 7.4): 0.2563679
• Log P: 0.256371
• Molar Refractivity: 93.3226 cm^3
• Polarizability: 31.06994 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -2.81
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7