N-(3-hydroxypropyl)-1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 579582
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nnn(c1)C1CN(C/C=C/c2c(OC)cccc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C21H29N5O3/c1-29-20-10-3-2-7-17(20)8-4-12-25-13-5-9-18(15-25)26-16-19(23-24-26)21(28)22-11-6-14-27/h2-4,7-8,10,16,18,27H,5-6,9,11-15H2,1H3,(H,22,28)/b8-4+
• InChIKey: PYQXNIWCKNASQF-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3-hydroxypropyl)-1-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72207
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.77179587
• LogD (pH = 7.4): 0.96037996
• Log P: 1.511181
• Molar Refractivity: 124.7039 cm^3
• Polarizability: 42.655388 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.48
• LOG S: -4.21
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8