1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 450874
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(c(cn[nH]1)C(C)C)C1CN(CC(Cc2cc3c(OCO3)cc2)C)CCC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCCC(C1)c1[nH]ncc1C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-15(2)19-11-23-24-22(19)18-5-4-8-25(13-18)12-16(3)9-17-6-7-20-21(10-17)27-14-26-20/h6-7,10-11,15-16,18H,4-5,8-9,12-14H2,1-3H3,(H,23,24)
• InChIKey: QICMFMAMPYXNLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(4-isopropyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(4-isopropyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92982435
• LogD (pH = 7.4): 2.128027
• Log P: 4.340065
• Molar Refractivity: 108.7147 cm^3
• Polarizability: 41.85468 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -4.58
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5