4-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)benzoic acid

• ChemBase ID: 398882
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: c1(cscc1)CN(Cc1ccc(C(=O)O)cc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H22N2O2S/c1-18(2)8-9-19(12-15-7-10-22-13-15)11-14-3-5-16(6-4-14)17(20)21/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: ZGOPKBGKIDONGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)benzoic acid
• IUPAC Traditional name: 4-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)benzoic acid
• Synonyms: 4-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6349878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26507616
• LogD (pH = 7.4): 0.3594133
• Log P: 0.36077172
• Molar Refractivity: 91.5944 cm^3
• Polarizability: 34.98867 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.6
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 8