N-(5-chloro-2-methoxyphenyl)-3-[1-(3-methoxybenzoyl)piperidin-3-yl]propanamide

• ChemBase ID: 554037
• Molecular Formular: C23H27ClN2O4
• Molecular Mass: 430.92448
• Monoisotopic Mass: 430.16593503
• SMILES: N1(C(=O)c2cc(OC)ccc2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C23H27ClN2O4/c1-29-19-7-3-6-17(13-19)23(28)26-12-4-5-16(15-26)8-11-22(27)25-20-14-18(24)9-10-21(20)30-2/h3,6-7,9-10,13-14,16H,4-5,8,11-12,15H2,1-2H3,(H,25,27)
• InChIKey: ALABJFDHDSSMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(3-methoxybenzoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(3-methoxybenzoyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(3-methoxybenzoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7784765
• LogD (pH = 7.4): 3.7784717
• Log P: 3.7784767
• Molar Refractivity: 118.4193 cm^3
• Polarizability: 44.87541 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -5.71
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5