4-({[2-(azepan-1-yl)ethyl](propan-2-yl)amino}methyl)benzoic acid

• ChemBase ID: 419672
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C(=O)(c1ccc(CN(CCN2CCCCCC2)C(C)C)cc1)O
• Canonical SMILES: CC(N(Cc1ccc(cc1)C(=O)O)CCN1CCCCCC1)C
• InChI: InChI=1S/C19H30N2O2/c1-16(2)21(14-13-20-11-5-3-4-6-12-20)15-17-7-9-18(10-8-17)19(22)23/h7-10,16H,3-6,11-15H2,1-2H3,(H,22,23)
• InChIKey: JTPAZOMKNYDJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(azepan-1-yl)ethyl](propan-2-yl)amino}methyl)benzoic acid
• IUPAC Traditional name: 4-({[2-(azepan-1-yl)ethyl](isopropyl)amino}methyl)benzoic acid
• Synonyms: 4-{[(2-azepan-1-ylethyl)(isopropyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.30580038
• LogD (pH = 7.4): 0.91073704
• Log P: 0.9208992
• Molar Refractivity: 95.7864 cm^3
• Polarizability: 37.07745 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.5603788
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.49
• LOG S: -3.65
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4