3-ethyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 497833
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: C1(C(=O)N2CC(C(=O)O)(CCC2)CC)(CC1)c1ccc(cc1)OC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)C1(CC1)c1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C19H25NO4/c1-3-18(17(22)23)9-4-12-20(13-18)16(21)19(10-11-19)14-5-7-15(24-2)8-6-14/h5-8H,3-4,9-13H2,1-2H3,(H,22,23)
• InChIKey: NMAGTIOHXXVYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3047595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7385159
• LogD (pH = 7.4): -9.1692444E-4
• Log P: 2.9586082
• Molar Refractivity: 90.0476 cm^3
• Polarizability: 35.218 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.95
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5