2-chloro-5-acetamido-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide

• ChemBase ID: 560326
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: c1(C(=O)NCCN2CC(O)CCC2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C16H22ClN3O3/c1-11(21)19-12-4-5-15(17)14(9-12)16(23)18-6-8-20-7-2-3-13(22)10-20/h4-5,9,13,22H,2-3,6-8,10H2,1H3,(H,18,23)(H,19,21)
• InChIKey: DTIVQPJXEAWETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.220708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4768894
• LogD (pH = 7.4): 0.222061
• Log P: 0.6834243
• Molar Refractivity: 91.2235 cm^3
• Polarizability: 34.283947 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.61
• LOG S: -2.2
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5