2-{[3-(cyclopropylcarbamoyl)piperazin-1-yl]methyl}-3,5-dimethoxybenzoic acid

• ChemBase ID: 591344
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O5/c1-25-12-7-13(18(23)24)14(16(8-12)26-2)9-21-6-5-19-15(10-21)17(22)20-11-3-4-11/h7-8,11,15,19H,3-6,9-10H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: MVWRTGKDGWPAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(cyclopropylcarbamoyl)piperazin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-{[3-(cyclopropylcarbamoyl)piperazin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• Synonyms: 2-({3-[(cyclopropylamino)carbonyl]-1-piperazinyl}methyl)-3,5-dimethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.133772
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.2860675
• LogD (pH = 7.4): -2.3621318
• Log P: -2.2870834
• Molar Refractivity: 95.2987 cm^3
• Polarizability: 37.11788 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.53
• LOG S: -2.3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 7