ethyl 1-[1-(cyclohexylmethyl)-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate

• ChemBase ID: 490320
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(C(=O)OCC)CC2)C1)CC1CCCCC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C21H34N2O4/c1-2-27-21(26)17-10-12-22(13-11-17)20(25)18-8-9-19(24)23(15-18)14-16-6-4-3-5-7-16/h16-18H,2-15H2,1H3
• InChIKey: FITZRBIBDFKXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[1-(cyclohexylmethyl)-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[1-(cyclohexylmethyl)-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate
• Synonyms: ethyl 1-{[1-(cyclohexylmethyl)-6-oxo-3-piperidinyl]carbonyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7977921
• LogD (pH = 7.4): 1.7977928
• Log P: 1.7977928
• Molar Refractivity: 103.1017 cm^3
• Polarizability: 40.429066 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.19
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4