N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 353920
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H26N4O3/c29-24(19-4-2-1-3-5-19)26-23-8-11-25-28(23)20-9-12-27(13-10-20)17-18-6-7-21-22(16-18)31-15-14-30-21/h1-8,11,16,20H,9-10,12-15,17H2,(H,26,29)
• InChIKey: MIFVAVZFROXHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: N-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35340834
• LogD (pH = 7.4): 2.1203787
• Log P: 2.8466935
• Molar Refractivity: 130.7693 cm^3
• Polarizability: 45.411953 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -5.05
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5