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

• ChemBase ID: 467001
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H28N4O2/c1-4-24-15(3)18(14(2)22-24)12-23-9-5-6-17(11-23)21-16-7-8-19-20(10-16)26-13-25-19/h7-8,10,17,21H,4-6,9,11-13H2,1-3H3
• InChIKey: KAWDNUXMZJCEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46306413
• LogD (pH = 7.4): 1.29259
• Log P: 2.3935392
• Molar Refractivity: 115.2548 cm^3
• Polarizability: 39.303684 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -3.75
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 4