2-chloro-5-acetamido-N-[(1-methylpiperidin-3-yl)methyl]benzamide

• ChemBase ID: 388562
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: c1(C(=O)NCC2CN(CCC2)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C16H22ClN3O2/c1-11(21)19-13-5-6-15(17)14(8-13)16(22)18-9-12-4-3-7-20(2)10-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: AAXWGBAOVFYYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.45
• LOG S: -2.8
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 89.8712 cm^3
• Polarizability: 33.631275 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.2411785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7146733
• LogD (pH = 7.4): -0.06727303
• Log P: 1.4182808