ethyl 1-(3-chlorobenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase ID: 340688
• Molecular Formular: C23H26ClNO4
• Molecular Mass: 415.90984
• Monoisotopic Mass: 415.155036
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccc(c1)Cl)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H26ClNO4/c1-3-29-22(27)23(16-17-7-9-20(28-2)10-8-17)11-13-25(14-12-23)21(26)18-5-4-6-19(24)15-18/h4-10,15H,3,11-14,16H2,1-2H3
• InChIKey: FVQGGSOTSMAZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.427811
• LogD (pH = 7.4): 4.427811
• Log P: 4.427811
• Molar Refractivity: 113.2944 cm^3
• Polarizability: 43.759712 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: 3.98
• LOG S: -4.45
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4