1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 540003
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cn1ccc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-16-10-12-23(20-16)15-19(24)22-11-6-9-18(14-22)21(2)13-17-7-4-3-5-8-17/h3-5,7-8,10,12,18H,6,9,11,13-15H2,1-2H3
• InChIKey: GBNZDJDSBJIMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• Synonyms: N-benzyl-N-methyl-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1959969
• LogD (pH = 7.4): 0.4970338
• Log P: 1.8595511
• Molar Refractivity: 107.096 cm^3
• Polarizability: 37.07128 Å^3
• Polar Surface Area: 41.37 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: 2.91
• LOG S: -2.11
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5