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

• ChemBase ID: 393529
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(ncc(c1)CN1CC(Nc2cc3c(OCO3)cc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O2/c1-2-6-20(7-3-1)26-14-17(12-23-26)13-25-10-4-5-19(15-25)24-18-8-9-21-22(11-18)28-16-27-21/h1-3,6-9,11-12,14,19,24H,4-5,10,13,15-16H2
• InChIKey: VFGOEFILJIJLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81109726
• LogD (pH = 7.4): 2.58286
• Log P: 3.363758
• Molar Refractivity: 110.2233 cm^3
• Polarizability: 42.452526 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: 3.93
• LOG S: -4.28
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5