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

• ChemBase ID: 529068
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCc1ccccc1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c30-25(20-8-9-22-23(17-20)32-18-31-22)27-24-10-13-26-29(24)21-11-15-28(16-12-21)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-10,13,17,21H,4,7,11-12,14-16,18H2,(H,27,30)
• InChIKey: SZTLWDYDBNOYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39072695
• LogD (pH = 7.4): 1.8644078
• Log P: 3.6900244
• Molar Refractivity: 134.9348 cm^3
• Polarizability: 47.17731 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -5.39
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7