{5-[(1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidin-4-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

• ChemBase ID: 527258
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2cc(c(cc2)OC)CC=C)CC1)C
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C21H30N4O2/c1-4-5-18-12-17(6-7-19(18)27-3)14-25-10-8-16(9-11-25)13-20-22-23-21(15-26)24(20)2/h4,6-7,12,16,26H,1,5,8-11,13-15H2,2-3H3
• InChIKey: UKXVYXNMWACUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidin-4-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol
• IUPAC Traditional name: {5-[(1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidin-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}methanol
• Synonyms: (5-{[1-(3-allyl-4-methoxybenzyl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.084379
• LogD (pH = 7.4): 0.6413382
• Log P: 1.8874815
• Molar Refractivity: 110.3738 cm^3
• Polarizability: 41.481083 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -2.14
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 8