methyl 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]piperidine-4-carboxylate

• ChemBase ID: 342035
• Molecular Formular: C22H24ClNO3
• Molecular Mass: 385.88386
• Monoisotopic Mass: 385.14447131
• SMILES: C(=O)(N1CCC(C(=O)OC)CC1)CC(c1c(Cl)cccc1)c1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C22H24ClNO3/c1-27-22(26)17-11-13-24(14-12-17)21(25)15-19(16-7-3-2-4-8-16)18-9-5-6-10-20(18)23/h2-10,17,19H,11-15H2,1H3
• InChIKey: ZFBMBJYZRRZEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]piperidine-4-carboxylate
• Synonyms: methyl 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9398446
• LogD (pH = 7.4): 3.9398448
• Log P: 3.9398448
• Molar Refractivity: 106.1816 cm^3
• Polarizability: 41.445557 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -5.59
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5