methyl 3-(4-{1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate

• ChemBase ID: 578357
• Molecular Formular: C27H31N3O6
• Molecular Mass: 493.55154
• Monoisotopic Mass: 493.22128573
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(C(=O)OC)ccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C27H31N3O6/c1-27(25(33)30(26(34)28-27)16-11-18-7-9-22(35-2)10-8-18)21-12-14-29(15-13-21)23(31)19-5-4-6-20(17-19)24(32)36-3/h4-10,17,21H,11-16H2,1-3H3,(H,28,34)
• InChIKey: RSQXRMDSBKYZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-(4-{1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• Synonyms: methyl 3-[(4-{1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxo-4-imidazolidinyl}-1-piperidinyl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.112422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8455923
• LogD (pH = 7.4): 2.8455102
• Log P: 2.8455935
• Molar Refractivity: 133.4683 cm^3
• Polarizability: 50.95411 Å^3
• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.42
• LOG S: -6.69
• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 6