ethyl 4-[(1-{4-[2-(3-chlorophenyl)acetamido]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate

• ChemBase ID: 394687
• Molecular Formular: C27H35ClN4O3
• Molecular Mass: 499.0448
• Monoisotopic Mass: 498.23976868
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3ccc(NC(=O)Cc4cc(Cl)ccc4)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C27H35ClN4O3/c1-2-35-27(34)32-16-12-24(13-17-32)29-23-10-14-31(15-11-23)25-8-6-22(7-9-25)30-26(33)19-20-4-3-5-21(28)18-20/h3-9,18,23-24,29H,2,10-17,19H2,1H3,(H,30,33)
• InChIKey: SQDQWULNWKSDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(1-{4-[2-(3-chlorophenyl)acetamido]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(1-{4-[2-(3-chlorophenyl)acetamido]phenyl}piperidin-4-yl)amino]piperidine-1-carboxylate
• Synonyms: ethyl 4-{[1-(4-{[(3-chlorophenyl)acetyl]amino}phenyl)-4-piperidinyl]amino}-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.391944
• LogD (pH = 7.4): 0.80583733
• Log P: 3.6309423
• Molar Refractivity: 141.1272 cm^3
• Polarizability: 53.71753 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.77
• LOG S: -7.7
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6