ethyl 1-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 540653
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: C1(CN(C(=O)Nc2cc(c(cc2)OC)OC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc(c(c1)OC)OC)Cc1ccccc1C
• InChI: InChI=1S/C25H32N2O5/c1-5-32-23(28)25(16-19-10-7-6-9-18(19)2)13-8-14-27(17-25)24(29)26-20-11-12-21(30-3)22(15-20)31-4/h6-7,9-12,15H,5,8,13-14,16-17H2,1-4H3,(H,26,29)
• InChIKey: LUBSOCZOVZAJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-{[(3,4-dimethoxyphenyl)amino]carbonyl}-3-(2-methylbenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.388949
• LogD (pH = 7.4): 4.3889484
• Log P: 4.388949
• Molar Refractivity: 124.3013 cm^3
• Polarizability: 47.513515 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.53
• LOG S: -5.32
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4