ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase ID: 501754
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2c3OCOc3ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc2c1OCO2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29NO5/c1-3-28-23(26)24(15-18-6-4-8-20(14-18)27-2)10-12-25(13-11-24)16-19-7-5-9-21-22(19)30-17-29-21/h4-9,14H,3,10-13,15-17H2,1-2H3
• InChIKey: ACYIFJVISTZKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• Synonyms: ethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9824258
• LogD (pH = 7.4): 3.664259
• Log P: 4.0904045
• Molar Refractivity: 113.9274 cm^3
• Polarizability: 44.87831 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.13
• LOG S: -2.74
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5