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

• ChemBase ID: 362289
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(c(CN2CC(Nc3cc4c(OCO4)cc3)CCC2)ccc1)c1ncccc1
• Canonical SMILES: C1CN(CC(C1)Nc1ccc2c(c1)OCO2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-2-10-23-22(7-1)26-12-4-6-19(26)15-25-11-3-5-18(14-25)24-17-8-9-20-21(13-17)28-16-27-20/h1-2,4,6-10,12-13,18,24H,3,5,11,14-16H2
• InChIKey: BFGMLOAGFQFBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7637706
• LogD (pH = 7.4): 2.5343428
• Log P: 3.5362444
• Molar Refractivity: 119.6481 cm^3
• Polarizability: 41.781532 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: -3.85
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5