ethyl 1-(2H-1,3-benzodioxole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase ID: 785242
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29NO5/c1-2-29-24(28)25(13-6-10-19-8-4-3-5-9-19)14-7-15-26(17-25)23(27)20-11-12-21-22(16-20)31-18-30-21/h3-5,8-9,11-12,16H,2,6-7,10,13-15,17-18H2,1H3
• InChIKey: QJHBPYJNADAUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2H-1,3-benzodioxole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2H-1,3-benzodioxole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(1,3-benzodioxol-5-ylcarbonyl)-3-(3-phenylpropyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.649716
• LogD (pH = 7.4): 4.649716
• Log P: 4.649716
• Molar Refractivity: 116.8413 cm^3
• Polarizability: 45.442013 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.97
• LOG S: -4.5
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6