N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 555852
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(nccc1)c1cc(C(=O)NCCC2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H24N4O/c1-21-11-3-5-15(14-21)8-10-19-18(23)16-6-2-7-17(13-16)22-12-4-9-20-22/h2,4,6-7,9,12-13,15H,3,5,8,10-11,14H2,1H3,(H,19,23)
• InChIKey: KRZXGJHFAYYKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.293283
• LogD (pH = 7.4): 0.064091206
• Log P: 2.0653563
• Molar Refractivity: 93.2649 cm^3
• Polarizability: 35.774067 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: 1.99
• LOG S: -3.18
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5