N-[1-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 415321
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: C1(C2(C1)CCCCC2)C(=O)N1CCC(n2c(NC(=O)c3cc4c(OCO4)cc3)ccn2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C(=O)C1CC21CCCCC2
• InChI: InChI=1S/C25H30N4O4/c30-23(17-4-5-20-21(14-17)33-16-32-20)27-22-6-11-26-29(22)18-7-12-28(13-8-18)24(31)19-15-25(19)9-2-1-3-10-25/h4-6,11,14,18-19H,1-3,7-10,12-13,15-16H2,(H,27,30)
• InChIKey: DHSZNKWVDQMQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)pyrazol-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[1-(spiro[2.5]oct-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6959856
• LogD (pH = 7.4): 2.6960564
• Log P: 2.696058
• Molar Refractivity: 133.6611 cm^3
• Polarizability: 47.046127 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: 1.82
• LOG S: -5.35
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4