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

• ChemBase ID: 846101
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c2cc(C(=O)NCCN3CC(CO)CCC3)ccc2)c[nH]nc1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C18H24N4O2/c23-13-14-3-2-7-22(12-14)8-6-19-18(24)16-5-1-4-15(9-16)17-10-20-21-11-17/h1,4-5,9-11,14,23H,2-3,6-8,12-13H2,(H,19,24)(H,20,21)
• InChIKey: DEQVCDVETFLPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373739
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.698068
• LogD (pH = 7.4): 0.07252322
• Log P: 0.8378331
• Molar Refractivity: 95.3193 cm^3
• Polarizability: 37.066975 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.57
• LOG S: -2.08
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6