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

• ChemBase ID: 414817
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(c(nnc1CO)CC1CCN(CC1)C/C=C/c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C20H28N4O2/c1-23-19(21-22-20(23)15-25)14-16-9-12-24(13-10-16)11-5-7-17-6-3-4-8-18(17)26-2/h3-8,16,25H,9-15H2,1-2H3/b7-5+
• InChIKey: NNINAEJLJQNHEK-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8397875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2593218
• LogD (pH = 7.4): 0.5148636
• Log P: 1.3988265
• Molar Refractivity: 106.4051 cm^3
• Polarizability: 39.72022 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -1.62
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 7