1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase ID: 830809
• Molecular Formular: C18H22ClN5O
• Molecular Mass: 359.85318
• Monoisotopic Mass: 359.15128803
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CN(CC(=O)N1CCN(CC1)c1ccc(cn1)Cl)Cc1ccncc1
• InChI: InChI=1S/C18H22ClN5O/c1-22(13-15-4-6-20-7-5-15)14-18(25)24-10-8-23(9-11-24)17-3-2-16(19)12-21-17/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: BWEGTLQKFSDGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• Synonyms: 2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13077404
• LogD (pH = 7.4): 1.4250604
• Log P: 1.5344325
• Molar Refractivity: 99.654 cm^3
• Polarizability: 37.87901 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -1.86
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5