N-[(1-ethylpiperidin-3-yl)methyl]-2-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 328845
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(c(n2nccc2)cccc1)C(=O)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C18H24N4O/c1-2-21-11-5-7-15(14-21)13-19-18(23)16-8-3-4-9-17(16)22-12-6-10-20-22/h3-4,6,8-10,12,15H,2,5,7,11,13-14H2,1H3,(H,19,23)
• InChIKey: VNQYABPNKCAHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpiperidin-3-yl)methyl]-2-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1-ethylpiperidin-3-yl)methyl]-2-(pyrazol-1-yl)benzamide
• Synonyms: N-[(1-ethylpiperidin-3-yl)methyl]-2-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.126005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2598989
• LogD (pH = 7.4): 0.2441434
• Log P: 2.0191522
• Molar Refractivity: 93.3137 cm^3
• Polarizability: 35.779022 Å^3
• Polar Surface Area: 50.16 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: 2.54
• LOG S: -3.65
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5