3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]naphthalen-2-ol

• ChemBase ID: 472766
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(C(=O)N2CC(N(CC2)C)CO)cc2c(cc1O)cccc2
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C17H20N2O3/c1-18-6-7-19(10-14(18)11-20)17(22)15-8-12-4-2-3-5-13(12)9-16(15)21/h2-5,8-9,14,20-21H,6-7,10-11H2,1H3
• InChIKey: CUWNZVMMCCGYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]naphthalen-2-ol
• IUPAC Traditional name: 3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]naphthalen-2-ol
• Synonyms: 3-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]carbonyl}-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9660683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6947719
• LogD (pH = 7.4): 1.6535494
• Log P: 1.6339041
• Molar Refractivity: 85.3735 cm^3
• Polarizability: 33.734756 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -2.15
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2