ethyl 3-{[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase ID: 842383
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2O4/c1-2-25-16(22)8-9-20-18(24)21-10-4-6-14(12-21)17(23)13-5-3-7-15(19)11-13/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3,(H,20,24)
• InChIKey: FSXWNFVBFWCCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[3-(3-chlorobenzoyl)piperidine-1-carbonylamino]propanoate
• Synonyms: ethyl N-{[3-(3-chlorobenzoyl)-1-piperidinyl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3496685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.112194
• LogD (pH = 7.4): 2.112194
• Log P: 2.1121943
• Molar Refractivity: 94.9842 cm^3
• Polarizability: 36.792225 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -5.49
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5