4-[(1-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

• ChemBase ID: 740873
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CC=CCC2)CC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C20H30N6O2/c27-19-15-24(11-8-21-19)13-18-14-26(23-22-18)12-16-6-9-25(10-7-16)20(28)17-4-2-1-3-5-17/h1-2,14,16-17H,3-13,15H2,(H,21,27)
• InChIKey: SVLUCSGLTZMZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(1-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• Synonyms: 4-[(1-{[1-(cyclohex-3-en-1-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.612309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20281328
• LogD (pH = 7.4): 0.23178953
• Log P: 0.23217228
• Molar Refractivity: 119.0325 cm^3
• Polarizability: 40.866444 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.31
• LOG S: -3.06
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5