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

• ChemBase ID: 853160
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(c(c1)OC)OC)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O5/c1-4-32-23(28)25(13-12-19-8-6-5-7-9-19)14-16-27(17-15-25)24(29)26-20-10-11-21(30-2)22(18-20)31-3/h5-11,18H,4,12-17H2,1-3H3,(H,26,29)
• InChIKey: DIAPDPYSMOMLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.580294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1641884
• LogD (pH = 7.4): 4.1641884
• Log P: 4.1641884
• Molar Refractivity: 124.0151 cm^3
• Polarizability: 47.589966 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -5.89
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5