1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 780085
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H24N4O2/c1-3-7-15(11-20)8-4-9-19(10-15)14(21)6-5-13-16-12(2)17-18-13/h3,20H,1,4-11H2,2H3,(H,16,17,18)
• InChIKey: XQWMLAJDEHRKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: {3-allyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7633945
• LogD (pH = 7.4): 0.7564193
• Log P: 0.7641911
• Molar Refractivity: 82.526 cm^3
• Polarizability: 30.992168 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -1.64
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6