1-[4-(3-{[(naphthalen-1-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 860614
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2c3c(ccc2)cccc3)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1cccc2c1cccc2
• InChI: InChI=1S/C23H26N4O/c1-18(28)26-12-14-27(15-13-26)23-21(9-5-11-25-23)17-24-16-20-8-4-7-19-6-2-3-10-22(19)20/h2-11,24H,12-17H2,1H3
• InChIKey: CWFXGHDXYVUQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-{[(naphthalen-1-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-{[(naphthalen-1-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(1-naphthylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15628345
• LogD (pH = 7.4): 1.484023
• Log P: 2.8043873
• Molar Refractivity: 113.2753 cm^3
• Polarizability: 44.45062 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.88
• LOG S: -3.24
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5