2-chloro-N-(2-{[3-(piperidin-3-yl)phenyl]formamido}ethyl)benzamide

• ChemBase ID: 639260
• Molecular Formular: C21H24ClN3O2
• Molecular Mass: 385.88716
• Monoisotopic Mass: 385.1557047
• SMILES: c1(C(=O)NCCNC(=O)c2cc(C3CNCCC3)ccc2)c(Cl)cccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O2/c22-19-9-2-1-8-18(19)21(27)25-12-11-24-20(26)16-6-3-5-15(13-16)17-7-4-10-23-14-17/h1-3,5-6,8-9,13,17,23H,4,7,10-12,14H2,(H,24,26)(H,25,27)
• InChIKey: BFTHZRGLTKKVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[3-(piperidin-3-yl)phenyl]formamido}ethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{[3-(piperidin-3-yl)phenyl]formamido}ethyl)benzamide
• Synonyms: 2-chloro-N-{2-[(3-piperidin-3-ylbenzoyl)amino]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.577533
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5054882
• LogD (pH = 7.4): 0.23669824
• Log P: 2.7106628
• Molar Refractivity: 108.246 cm^3
• Polarizability: 41.081398 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.32
• LOG S: -4.0
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6