ethyl 1-(cyclohex-3-en-1-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase ID: 443561
• Molecular Formular: C23H33NO3
• Molecular Mass: 371.51302
• Monoisotopic Mass: 371.24604392
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC2CC=CCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC1CCC=CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33NO3/c1-3-27-22(25)23(17-20-10-7-11-21(16-20)26-2)12-14-24(15-13-23)18-19-8-5-4-6-9-19/h4-5,7,10-11,16,19H,3,6,8-9,12-15,17-18H2,1-2H3
• InChIKey: DSFZFXXJVQLURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(cyclohex-3-en-1-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(cyclohex-3-en-1-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• Synonyms: ethyl 1-(3-cyclohexen-1-ylmethyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0920912
• LogD (pH = 7.4): 2.3175142
• Log P: 4.4950595
• Molar Refractivity: 110.4095 cm^3
• Polarizability: 42.909042 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.77
• LOG S: -3.76
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5