2-({[2-(azepan-1-yl)ethyl](methyl)amino}methyl)benzoic acid

• ChemBase ID: 690327
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C(=O)(c1c(CN(CCN2CCCCCC2)C)cccc1)O
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)CCN1CCCCCC1
• InChI: InChI=1S/C17H26N2O2/c1-18(12-13-19-10-6-2-3-7-11-19)14-15-8-4-5-9-16(15)17(20)21/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H,20,21)
• InChIKey: HTONFZJKVCMQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(azepan-1-yl)ethyl](methyl)amino}methyl)benzoic acid
• IUPAC Traditional name: 2-({[2-(azepan-1-yl)ethyl](methyl)amino}methyl)benzoic acid
• Synonyms: 2-{[(2-azepan-1-ylethyl)(methyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1427913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15903312
• LogD (pH = 7.4): 0.1482727
• Log P: 0.14927718
• Molar Refractivity: 86.619 cm^3
• Polarizability: 33.39003 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -4.2
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6