N-[1-({[1-(2-fluorophenyl)piperidin-4-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 335114
• Molecular Formular: C24H24FN5O4
• Molecular Mass: 465.4768632
• Monoisotopic Mass: 465.18123249
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C24H24FN5O4/c25-19-3-1-2-4-20(19)29-9-7-17(8-10-29)27-23(31)14-30-13-18(12-26-30)28-24(32)16-5-6-21-22(11-16)34-15-33-21/h1-6,11-13,17H,7-10,14-15H2,(H,27,31)(H,28,32)
• InChIKey: JGDOYSMXBCHWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[1-(2-fluorophenyl)piperidin-4-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[1-({[1-(2-fluorophenyl)piperidin-4-yl]carbamoyl}methyl)pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[1-(2-{[1-(2-fluorophenyl)-4-piperidinyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.438071
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0715206
• LogD (pH = 7.4): 2.0715683
• Log P: 2.0715692
• Molar Refractivity: 135.2313 cm^3
• Polarizability: 46.06243 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.41
• LOG S: -5.62
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6