3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase ID: 400108
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)8-17-10-18(23-22-17)12-24-7-3-4-16(11-24)21(25)15-5-6-19-20(9-15)27-13-26-19/h5-6,9-10,14,16H,3-4,7-8,11-13H2,1-2H3,(H,22,23)
• InChIKey: VQAWHHNFCGMWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• Synonyms: 1,3-benzodioxol-5-yl{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1339395
• LogD (pH = 7.4): 3.281102
• Log P: 3.3604605
• Molar Refractivity: 104.4011 cm^3
• Polarizability: 40.22019 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -3.54
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5