ethyl 3-benzyl-1-[(2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylate

• ChemBase ID: 339987
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: C1(CN(C(=O)Nc2c(cccc2C)C)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1c(C)cccc1C)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-4-29-22(27)24(16-20-12-6-5-7-13-20)14-9-15-26(17-24)23(28)25-21-18(2)10-8-11-19(21)3/h5-8,10-13H,4,9,14-17H2,1-3H3,(H,25,28)
• InChIKey: KXAMICYJTCLYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-[(2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-[(2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-{[(2,6-dimethylphenyl)amino]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.797601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2177124
• LogD (pH = 7.4): 5.2177124
• Log P: 5.2177124
• Molar Refractivity: 116.4161 cm^3
• Polarizability: 44.23566 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -5.35
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4