1-{4-[3-({[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 581800
• Molecular Formular: C20H23ClN4O3
• Molecular Mass: 402.87462
• Monoisotopic Mass: 402.1458683
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2c(cc3c(c2)OCO3)Cl)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C20H23ClN4O3/c1-14(26)24-5-7-25(8-6-24)20-15(3-2-4-23-20)11-22-12-16-9-18-19(10-17(16)21)28-13-27-18/h2-4,9-10,22H,5-8,11-13H2,1H3
• InChIKey: RICAVBSJXKGUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-({[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-({[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.03333426
• LogD (pH = 7.4): 1.6574277
• Log P: 2.042189
• Molar Refractivity: 107.3968 cm^3
• Polarizability: 41.260464 Å^3
• Polar Surface Area: 66.93 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: 0.05
• LOG S: -2.14
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5