1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 460497
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(C(=O)O)(CCC2)CCC)cc1
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-2-8-19(17(25)26)9-3-10-21(12-19)16(24)13-4-6-14(7-5-13)22-11-15(23)20-18(22)27/h4-7H,2-3,8-12H2,1H3,(H,25,26)(H,20,23,27)
• InChIKey: KHXSFCCGCVXIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.094798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.015249538
• LogD (pH = 7.4): -1.7078217
• Log P: 1.4035763
• Molar Refractivity: 96.5231 cm^3
• Polarizability: 36.82022 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -2.31
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 5