methyl 2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase ID: 690122
• Molecular Formular: C22H22N2O6
• Molecular Mass: 410.41988
• Monoisotopic Mass: 410.14778643
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N2O6/c1-28-21(26)16-6-2-3-7-17(16)23-22(27)24-10-4-5-15(12-24)20(25)14-8-9-18-19(11-14)30-13-29-18/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,23,27)
• InChIKey: MNXLANNLQCVYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonylamino]benzoate
• Synonyms: methyl 2-({[3-(1,3-benzodioxol-5-ylcarbonyl)-1-piperidinyl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.810911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5847301
• LogD (pH = 7.4): 3.5847144
• Log P: 3.5847304
• Molar Refractivity: 109.2283 cm^3
• Polarizability: 41.411255 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.32
• LOG S: -4.42
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 4