ethyl 1-(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)piperidine-2-carboxylate

• ChemBase ID: 397702
• Molecular Formular: C28H35N3O5
• Molecular Mass: 493.5946
• Monoisotopic Mass: 493.25767124
• SMILES: N1(C(C(=O)OCC)CCCC1)C1CCN(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H35N3O5/c1-2-34-28(33)24-5-3-4-14-31(24)23-12-15-30(16-13-23)22-9-7-21(8-10-22)27(32)29-18-20-6-11-25-26(17-20)36-19-35-25/h6-11,17,23-24H,2-5,12-16,18-19H2,1H3,(H,29,32)
• InChIKey: CXAJBJHVPKTVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)piperidine-2-carboxylate
• Synonyms: ethyl 1'-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}phenyl)-1,4'-bipiperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680732
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4750125
• LogD (pH = 7.4): 3.153575
• Log P: 3.5731266
• Molar Refractivity: 137.7819 cm^3
• Polarizability: 52.979946 Å^3
• Polar Surface Area: 80.34 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: 4.36
• LOG S: -5.92
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6