3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide

• ChemBase ID: 528096
• Molecular Formular: C22H24Cl2N2O2
• Molecular Mass: 419.34416
• Monoisotopic Mass: 418.12148338
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H24Cl2N2O2/c23-19-8-3-7-17(13-19)22(28)26-12-4-5-16(15-26)10-11-21(27)25-14-18-6-1-2-9-20(18)24/h1-3,6-9,13,16H,4-5,10-12,14-15H2,(H,25,27)
• InChIKey: XGBXPDFCAMJFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
• Synonyms: 3-[1-(3-chlorobenzoyl)-3-piperidinyl]-N-(2-chlorobenzyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.08
• LOG S: -6.18
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 113.3519 cm^3
• Polarizability: 43.553596 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.446525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4047685
• LogD (pH = 7.4): 4.4047685
• Log P: 4.4047685