1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylphenyl)ethan-1-one

• ChemBase ID: 514308
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2ccc(cc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-17-5-7-18(8-6-17)15-21(28)27-13-9-19(10-14-27)22-24-23-20(25(22)2)16-26-11-3-4-12-26/h5-8,19H,3-4,9-16H2,1-2H3
• InChIKey: DVKIZNOAWAOOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylphenyl)ethanone
• Synonyms: 1-[(4-methylphenyl)acetyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19234343
• LogD (pH = 7.4): 1.5708381
• Log P: 1.722707
• Molar Refractivity: 113.7377 cm^3
• Polarizability: 42.753723 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -4.12
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5