1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 627550
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H27N3O3/c1-21(11-16-6-7-18-19(10-16)27-15-26-18)8-3-9-24(14-21)20(25)5-2-4-17-12-22-23-13-17/h6-7,10,12-13H,2-5,8-9,11,14-15H2,1H3,(H,22,23)
• InChIKey: JDPQOTKEUQCPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2395267
• LogD (pH = 7.4): 3.239669
• Log P: 3.2396708
• Molar Refractivity: 103.3452 cm^3
• Polarizability: 39.932816 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: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -5.54
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6