methyl 4-[({1-[(2-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}formamido)methyl]benzoate

• ChemBase ID: 739784
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(C(=O)OC)cc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C23H26N2O5/c1-29-20-6-4-3-5-18(20)14-25-15-19(11-12-21(25)26)22(27)24-13-16-7-9-17(10-8-16)23(28)30-2/h3-10,19H,11-15H2,1-2H3,(H,24,27)
• InChIKey: BELUGSGXROAQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[({1-[(2-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}formamido)methyl]benzoate
• IUPAC Traditional name: methyl 4-[({1-[(2-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}formamido)methyl]benzoate
• Synonyms: methyl 4-[({[1-(2-methoxybenzyl)-6-oxo-3-piperidinyl]carbonyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.099756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1787727
• LogD (pH = 7.4): 2.1787727
• Log P: 2.1787727
• Molar Refractivity: 112.2741 cm^3
• Polarizability: 43.289547 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -4.18
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6