N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 865019
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: n1c(cc([nH]1)C)CN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C15H26N4O/c1-12-10-13(17-16-12)11-19(3)15(20)8-7-14-6-4-5-9-18(14)2/h10,14H,4-9,11H2,1-3H3,(H,16,17)
• InChIKey: LGVYLRIWASXJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-methyl-3-(1-methylpiperidin-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3016918
• LogD (pH = 7.4): -0.93704605
• Log P: 1.0540597
• Molar Refractivity: 81.8824 cm^3
• Polarizability: 31.158672 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.36
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5