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

• ChemBase ID: 372857
• Molecular Formular: C22H23ClN4O2
• Molecular Mass: 410.89662
• Monoisotopic Mass: 410.15095368
• SMILES: n1(c(CN2CC(Nc3cc4c(OCO4)cc3)CCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23ClN4O2/c23-16-5-8-22(24-12-16)27-10-2-4-19(27)14-26-9-1-3-18(13-26)25-17-6-7-20-21(11-17)29-15-28-20/h2,4-8,10-12,18,25H,1,3,9,13-15H2
• InChIKey: AIGKUOQJHMTNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 4.35
• LOG S: -4.59
• Polar Surface Area: 51.55 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.43493
• LogD (pH = 7.4): 3.207609
• Log P: 4.1402893
• Molar Refractivity: 124.4529 cm^3
• Polarizability: 43.653675 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5