1-[3-(pyridin-3-yl)propanamido]cyclopentane-1-carboxylic acid

• ChemBase ID: 711687
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C1(C(=O)O)(NC(=O)CCc2cnccc2)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)O)CCc1cccnc1
• InChI: InChI=1S/C14H18N2O3/c17-12(6-5-11-4-3-9-15-10-11)16-14(13(18)19)7-1-2-8-14/h3-4,9-10H,1-2,5-8H2,(H,16,17)(H,18,19)
• InChIKey: PWIUMWVKMVWNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyridin-3-yl)propanamido]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[3-(pyridin-3-yl)propanamido]cyclopentane-1-carboxylic acid
• Synonyms: 1-[(3-pyridin-3-ylpropanoyl)amino]cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5928872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3151978
• LogD (pH = 7.4): -1.862341
• Log P: 0.29846942
• Molar Refractivity: 69.0662 cm^3
• Polarizability: 27.022617 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -1.29
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5