N-(2H-1,3-benzodioxol-5-yl)-1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-amine

• ChemBase ID: 837151
• Molecular Formular: C22H22ClN3O2
• Molecular Mass: 395.88198
• Monoisotopic Mass: 395.14005464
• SMILES: n1c2c(cc(cc2)Cl)ccc1CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22ClN3O2/c23-16-4-7-20-15(10-16)3-5-19(25-20)13-26-9-1-2-18(12-26)24-17-6-8-21-22(11-17)28-14-27-21/h3-8,10-11,18,24H,1-2,9,12-14H2
• InChIKey: RQYXRZXGSMFUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[(6-chloro-2-quinolinyl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.926426
• LogD (pH = 7.4): 3.6357627
• Log P: 4.121111
• Molar Refractivity: 110.0655 cm^3
• Polarizability: 43.84678 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.54
• LOG S: -4.43
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4