3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-cyclopropylpropanamide

• ChemBase ID: 720663
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2O2/c19-15-5-1-4-14(11-15)18(23)21-10-2-3-13(12-21)6-9-17(22)20-16-7-8-16/h1,4-5,11,13,16H,2-3,6-10,12H2,(H,20,22)
• InChIKey: JCYDQMYHJRJKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-cyclopropylpropanamide
• Synonyms: 3-[1-(3-chlorobenzoyl)-3-piperidinyl]-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.541815
• LogD (pH = 7.4): 2.5418155
• Log P: 2.5418155
• Molar Refractivity: 91.1457 cm^3
• Polarizability: 35.051064 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.69
• LOG S: -4.65
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5