methyl 4-({4-[1-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)benzoate

• ChemBase ID: 410321
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H31N3O4/c1-27(25(32)30(26(33)28-27)23-15-20-5-3-4-6-21(20)16-23)22-11-13-29(14-12-22)17-18-7-9-19(10-8-18)24(31)34-2/h3-10,22-23H,11-17H2,1-2H3,(H,28,33)
• InChIKey: WVXCDOZWUQHZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({4-[1-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({4-[1-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• Synonyms: methyl 4-({4-[1-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.55333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9716694
• LogD (pH = 7.4): 2.738596
• Log P: 3.7463245
• Molar Refractivity: 129.6558 cm^3
• Polarizability: 50.03511 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -6.23
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5