N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 363459
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c2cc(C(=O)NCCCN3C(CO)CCCC3)ccc2)c[nH]nc1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C19H26N4O2/c24-14-18-7-1-2-9-23(18)10-4-8-20-19(25)16-6-3-5-15(11-16)17-12-21-22-13-17/h3,5-6,11-13,18,24H,1-2,4,7-10,14H2,(H,20,25)(H,21,22)
• InChIKey: FXYBCHPHOFOLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.338102
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9114742
• LogD (pH = 7.4): -0.32564235
• Log P: 1.297607
• Molar Refractivity: 99.8457 cm^3
• Polarizability: 38.910465 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.24
• LOG S: -3.61
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7