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

• ChemBase ID: 695310
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1n(cc(n1)CCCO)C1CCN(CC1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C20H28N4O2/c1-26-20-9-3-2-6-17(20)7-4-12-23-13-10-19(11-14-23)24-16-18(21-22-24)8-5-15-25/h2-4,6-7,9,16,19,25H,5,8,10-15H2,1H3/b7-4+
• InChIKey: PLMDQOZIILWLIT-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40139228
• LogD (pH = 7.4): 1.3625071
• Log P: 2.0635498
• Molar Refractivity: 115.912 cm^3
• Polarizability: 39.72055 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: 1.16
• LOG S: -1.78
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 8