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

• ChemBase ID: 824559
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nnn(c1)C1CN(C/C(=C/c2ccccc2)/C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C21H29N5O2/c1-17(13-18-7-3-2-4-8-18)14-25-11-5-9-19(15-25)26-16-20(23-24-26)21(28)22-10-6-12-27/h2-4,7-8,13,16,19,27H,5-6,9-12,14-15H2,1H3,(H,22,28)/b17-13+
• InChIKey: ZSVVRFBKTZUWDW-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.90604734
• LogD (pH = 7.4): 0.85532296
• Log P: 1.9122136
• Molar Refractivity: 122.5227 cm^3
• Polarizability: 41.965847 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.96
• LOG S: -4.34
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8