methyl 3-[2-(2-acetamidoethyl)piperidine-1-carbonyl]-5-methoxybenzoate

• ChemBase ID: 403112
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)c1cc(C(=O)OC)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)N1CCCCC1CCNC(=O)C
• InChI: InChI=1S/C19H26N2O5/c1-13(22)20-8-7-16-6-4-5-9-21(16)18(23)14-10-15(19(24)26-3)12-17(11-14)25-2/h10-12,16H,4-9H2,1-3H3,(H,20,22)
• InChIKey: DIEBECQMVMQENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(2-acetamidoethyl)piperidine-1-carbonyl]-5-methoxybenzoate
• IUPAC Traditional name: methyl 3-[2-(2-acetamidoethyl)piperidine-1-carbonyl]-5-methoxybenzoate
• Synonyms: methyl 3-({2-[2-(acetylamino)ethyl]-1-piperidinyl}carbonyl)-5-methoxybenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1089995
• LogD (pH = 7.4): 1.1089996
• Log P: 1.1089997
• Molar Refractivity: 97.4895 cm^3
• Polarizability: 37.20235 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.88
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7