1-(2H-1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine

• ChemBase ID: 669275
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1[nH]c(c(c1C)CCCNC1CCN(c2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: Cc1[nH]nc(c1CCCNC1CCN(CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H28N4O2/c1-14-18(15(2)23-22-14)4-3-9-21-16-7-10-24(11-8-16)17-5-6-19-20(12-17)26-13-25-19/h5-6,12,16,21H,3-4,7-11,13H2,1-2H3,(H,22,23)
• InChIKey: RTKMMIMRFORVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine
• Synonyms: 1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7933852
• LogD (pH = 7.4): -0.23999529
• Log P: 2.4411
• Molar Refractivity: 103.8071 cm^3
• Polarizability: 39.309395 Å^3
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -2.52
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 6