N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 408102
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(CCC=C(C)C)C)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)CCC=C(C)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)5-4-6-19(3)16-28-13-10-21(11-14-28)29-24(9-12-26-29)27-25(30)20-7-8-22-23(15-20)32-17-31-22/h5,7-9,12,15,19,21H,4,6,10-11,13-14,16-17H2,1-3H3,(H,27,30)
• InChIKey: TTWDEIYULUKQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7002704
• LogD (pH = 7.4): 1.7763886
• Log P: 4.1363387
• Molar Refractivity: 138.513 cm^3
• Polarizability: 48.466885 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.36
• LOG S: -5.94
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8