N-(2H-1,3-benzodioxol-5-yl)-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 862744
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(c(CN2CC(Nc3cc4c(OCO4)cc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)n1cccc1CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O2/c1-5-19(13-23-9-1)26-11-3-6-20(26)15-25-10-2-4-18(14-25)24-17-7-8-21-22(12-17)28-16-27-21/h1,3,5-9,11-13,18,24H,2,4,10,14-16H2
• InChIKey: BHYWBGCZSSUNLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.039458934
• LogD (pH = 7.4): 1.9138275
• Log P: 2.941787
• Molar Refractivity: 119.3346 cm^3
• Polarizability: 42.461285 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: 3.61
• LOG S: -3.7
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5