N-(2H-1,3-benzodioxol-5-yl)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 572014
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(Nc3cc4c(OCO4)cc3)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N4O2/c1-17-11-18(2)28(26-17)22-7-3-5-19(12-22)14-27-10-4-6-21(15-27)25-20-8-9-23-24(13-20)30-16-29-23/h3,5,7-9,11-13,21,25H,4,6,10,14-16H2,1-2H3
• InChIKey: XQQVBEJBGLMOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6065442
• LogD (pH = 7.4): 2.2833683
• Log P: 3.6946895
• Molar Refractivity: 119.9645 cm^3
• Polarizability: 45.97914 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: 4.46
• LOG S: -5.18
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5