3-[1-(2-chlorobenzoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 453969
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-16-14-18(29-2)10-11-21(16)25-22(27)12-9-17-6-5-13-26(15-17)23(28)19-7-3-4-8-20(19)24/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15H2,1-2H3,(H,25,27)
• InChIKey: YGFJXGBDCNTVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-[1-(2-chlorobenzoyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.449569
• LogD (pH = 7.4): 4.449569
• Log P: 4.449569
• Molar Refractivity: 116.9973 cm^3
• Polarizability: 44.126038 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -6.21
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5