ethyl 4-[(4-methoxyphenyl)methyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylate

• ChemBase ID: 470799
• Molecular Formular: C23H31NO4
• Molecular Mass: 385.49654
• Monoisotopic Mass: 385.22530848
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CC21CCC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H31NO4/c1-3-28-21(26)23(15-17-5-7-18(27-2)8-6-17)11-13-24(14-12-23)20(25)19-16-22(19)9-4-10-22/h5-8,19H,3-4,9-16H2,1-2H3
• InChIKey: HQBZZWIBALLTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-methoxyphenyl)methyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-methoxyphenyl)methyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylate
• Synonyms: ethyl 4-(4-methoxybenzyl)-1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.317296
• LogD (pH = 7.4): 3.3172972
• Log P: 3.3172972
• Molar Refractivity: 107.0408 cm^3
• Polarizability: 42.10026 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -3.83
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4