propan-2-yl 2-chloro-5-(6-oxopiperidine-3-amido)benzoate

• ChemBase ID: 857460
• Molecular Formular: C16H19ClN2O4
• Molecular Mass: 338.78606
• Monoisotopic Mass: 338.10333478
• SMILES: c1(C(=O)OC(C)C)c(ccc(NC(=O)C2CNC(=O)CC2)c1)Cl
• Canonical SMILES: O=C1CCC(CN1)C(=O)Nc1ccc(c(c1)C(=O)OC(C)C)Cl
• InChI: InChI=1S/C16H19ClN2O4/c1-9(2)23-16(22)12-7-11(4-5-13(12)17)19-15(21)10-3-6-14(20)18-8-10/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: PIHGUMFXXTZMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-(6-oxopiperidine-3-amido)benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-(6-oxopiperidine-3-amido)benzoate
• Synonyms: isopropyl 2-chloro-5-{[(6-oxopiperidin-3-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.897762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0588179
• LogD (pH = 7.4): 2.0588167
• Log P: 2.0588179
• Molar Refractivity: 87.2196 cm^3
• Polarizability: 33.13174 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.38
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5