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

• ChemBase ID: 706989
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: C(=O)(c1cc2c(OCO2)cc1)Nc1ccc(N2CCC(CC2)NCCn2nccc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCC(CC1)NCCn1cccn1
• InChI: InChI=1S/C24H27N5O3/c30-24(18-2-7-22-23(16-18)32-17-31-22)27-20-3-5-21(6-4-20)28-13-8-19(9-14-28)25-11-15-29-12-1-10-26-29/h1-7,10,12,16,19,25H,8-9,11,13-15,17H2,(H,27,30)
• InChIKey: GUZNXWWQDHTRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646169
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5439777
• LogD (pH = 7.4): 0.298037
• Log P: 2.669747
• Molar Refractivity: 134.9358 cm^3
• Polarizability: 46.552948 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.4
• LOG S: -4.63
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 7