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

• ChemBase ID: 520349
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c1(nnn(c1)CCC1N(C(=O)/C=C/c2ccc(cc2)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C23H31N5O3/c1-17(2)24-23(30)21-16-27(26-25-21)15-13-19-6-4-5-14-28(19)22(29)12-9-18-7-10-20(31-3)11-8-18/h7-12,16-17,19H,4-6,13-15H2,1-3H3,(H,24,30)/b12-9+
• InChIKey: VVLYAVNVXCRTBW-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6711707
• LogD (pH = 7.4): 2.6711586
• Log P: 2.6711721
• Molar Refractivity: 131.9362 cm^3
• Polarizability: 45.47814 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.64
• LOG S: -5.77
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6