4-(1-{2-[cyclopentyl(methyl)amino]acetyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 837518
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CN(C2CCCC2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-21(18-6-2-3-7-18)14-19(23)22-12-4-5-17(13-22)15-8-10-16(11-9-15)20(24)25/h8-11,17-18H,2-7,12-14H2,1H3,(H,24,25)
• InChIKey: QGBGHXRTEGONLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2-[cyclopentyl(methyl)amino]acetyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{2-[cyclopentyl(methyl)amino]acetyl}piperidin-3-yl)benzoic acid
• Synonyms: 4-[1-(N-cyclopentyl-N-methylglycyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -4.66

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.06724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.064976625
• LogD (pH = 7.4): -0.082169294
• Log P: -0.056955133
• Molar Refractivity: 98.0663 cm^3
• Polarizability: 37.867546 Å^3
• Polar Surface Area: 60.85 Å^2