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

• ChemBase ID: 328742
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: c1(nnn(c1)C1CN(C(=O)/C=C/c2ccc(cc2)OC)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N5O4/c1-29-13-11-22-21(28)19-15-26(24-23-19)17-4-3-12-25(14-17)20(27)10-7-16-5-8-18(30-2)9-6-16/h5-10,15,17H,3-4,11-14H2,1-2H3,(H,22,28)/b10-7+
• InChIKey: RLSITERLYRRLAW-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3462843
• LogD (pH = 7.4): 1.3462657
• Log P: 1.3462853
• Molar Refractivity: 124.3459 cm^3
• Polarizability: 42.52176 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.01
• LOG S: -4.89
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6