3-({3-[cyclopentyl(methyl)amino]propyl}carbamoyl)benzoic acid

• ChemBase ID: 525256
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(c1cc(C(=O)O)ccc1)NCCCN(C1CCCC1)C
• Canonical SMILES: CN(C1CCCC1)CCCNC(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-19(15-8-2-3-9-15)11-5-10-18-16(20)13-6-4-7-14(12-13)17(21)22/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H,18,20)(H,21,22)
• InChIKey: CIZPCTQKYYCEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[cyclopentyl(methyl)amino]propyl}carbamoyl)benzoic acid
• IUPAC Traditional name: 3-({3-[cyclopentyl(methyl)amino]propyl}carbamoyl)benzoic acid
• Synonyms: 3-[({3-[cyclopentyl(methyl)amino]propyl}amino)carbonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.883475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6009001
• LogD (pH = 7.4): -0.59300214
• Log P: -0.59280735
• Molar Refractivity: 86.587 cm^3
• Polarizability: 32.860428 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -3.41
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7