2-chloro-N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 769082
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: N1(C(=O)C2=CCCC2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN2O2/c20-17-10-4-3-9-16(17)18(23)21-12-14-6-5-11-22(13-14)19(24)15-7-1-2-8-15/h3-4,7,9-10,14H,1-2,5-6,8,11-13H2,(H,21,23)
• InChIKey: VELWJHCQYNQUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2-chloro-N-{[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9267838
• LogD (pH = 7.4): 2.9267857
• Log P: 2.926786
• Molar Refractivity: 96.7565 cm^3
• Polarizability: 36.659737 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -5.38
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4