N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 387667
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C21H24N4O4/c26-20(14-5-6-14)23-19-7-10-22-25(19)15-8-11-24(12-9-15)21(27)18-13-28-16-3-1-2-4-17(16)29-18/h1-4,7,10,14-15,18H,5-6,8-9,11-13H2,(H,23,26)
• InChIKey: AITGSCWIQJARKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1611934
• LogD (pH = 7.4): 1.1612641
• Log P: 1.1612676
• Molar Refractivity: 116.4008 cm^3
• Polarizability: 40.454735 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.96
• LOG S: -4.89
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4