ethyl 1-(1H-1,3-benzodiazole-5-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 560913
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2)CCOc1ccccc1
• InChI: InChI=1S/C24H27N3O4/c1-2-30-23(29)24(12-14-31-19-7-4-3-5-8-19)11-6-13-27(16-24)22(28)18-9-10-20-21(15-18)26-17-25-20/h3-5,7-10,15,17H,2,6,11-14,16H2,1H3,(H,25,26)
• InChIKey: PMMGQKJGKHNFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1H-1,3-benzodiazole-5-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(1H-1,3-benzodiazole-5-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(1H-benzimidazol-5-ylcarbonyl)-3-(2-phenoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.092394
• LogD (pH = 7.4): 3.18588
• Log P: 3.1872725
• Molar Refractivity: 116.8765 cm^3
• Polarizability: 46.20076 Å^3
• Polar Surface Area: 84.52 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: 4.21
• LOG S: -5.06
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 6