ethyl 4-[3-(3-chlorobenzoyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase ID: 691933
• Molecular Formular: C20H27ClN2O3
• Molecular Mass: 378.89298
• Monoisotopic Mass: 378.17102041
• SMILES: N1(C(=O)OCC)CCC(N2CC(C(=O)c3cc(Cl)ccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN2O3/c1-2-26-20(25)22-11-8-18(9-12-22)23-10-4-6-16(14-23)19(24)15-5-3-7-17(21)13-15/h3,5,7,13,16,18H,2,4,6,8-12,14H2,1H3
• InChIKey: QWJSOXKQHWJWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-(3-chlorobenzoyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[3-(3-chlorobenzoyl)piperidin-1-yl]piperidine-1-carboxylate
• Synonyms: ethyl 3-(3-chlorobenzoyl)-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.345404
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22530067
• LogD (pH = 7.4): 1.9914612
• Log P: 3.0072708
• Molar Refractivity: 102.9324 cm^3
• Polarizability: 40.012497 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.93
• LOG S: -5.48
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3