methyl 2-chloro-4-{[2-(2-methoxyethyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase ID: 544839
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: C(=O)(N1C(CCOC)CCCC1)Nc1cc(c(C(=O)OC)cc1)Cl
• Canonical SMILES: COCCC1CCCCN1C(=O)Nc1ccc(c(c1)Cl)C(=O)OC
• InChI: InChI=1S/C17H23ClN2O4/c1-23-10-8-13-5-3-4-9-20(13)17(22)19-12-6-7-14(15(18)11-12)16(21)24-2/h6-7,11,13H,3-5,8-10H2,1-2H3,(H,19,22)
• InChIKey: XVZLWRZUENSUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-{[2-(2-methoxyethyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-chloro-4-[2-(2-methoxyethyl)piperidine-1-carbonylamino]benzoate
• Synonyms: methyl 2-chloro-4-({[2-(2-methoxyethyl)piperidin-1-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8554018
• LogD (pH = 7.4): 2.8553982
• Log P: 2.8554018
• Molar Refractivity: 93.9423 cm^3
• Polarizability: 35.57282 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.78
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6