N-{[1-(quinolin-2-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 347441
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: n1c2c(ccc1CN1CC(CNC(=O)c3cc4c(OCO4)cc3)CCC1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H25N3O3/c28-24(19-8-10-22-23(12-19)30-16-29-22)25-13-17-4-3-11-27(14-17)15-20-9-7-18-5-1-2-6-21(18)26-20/h1-2,5-10,12,17H,3-4,11,13-16H2,(H,25,28)
• InChIKey: MVDIABXFDRDYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(quinolin-2-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[1-(quinolin-2-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[1-(2-quinolinylmethyl)-3-piperidinyl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82333446
• LogD (pH = 7.4): 2.5677078
• Log P: 3.163359
• Molar Refractivity: 113.982 cm^3
• Polarizability: 45.52374 Å^3
• Polar Surface Area: 63.69 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: 3.0
• LOG S: -4.12
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5