N-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 322595
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: C(=O)(c1cc2c(OCO2)cc1)Nc1ccc(N2CCC(CC2)NCCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C26H28N4O3/c31-26(19-4-9-24-25(17-19)33-18-32-24)29-22-5-7-23(8-6-22)30-15-11-21(12-16-30)28-14-10-20-3-1-2-13-27-20/h1-9,13,17,21,28H,10-12,14-16,18H2,(H,29,31)
• InChIKey: BMRNOHYVOWNPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[4-(4-{[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646171
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.039986942
• LogD (pH = 7.4): 0.88619465
• Log P: 3.2654514
• Molar Refractivity: 128.5763 cm^3
• Polarizability: 48.844418 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.55
• LOG S: -5.16
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 7