N-(3-chloro-4-methoxyphenyl)-3-[1-(4-phenylbutanoyl)piperidin-3-yl]propanamide

• ChemBase ID: 599682
• Molecular Formular: C25H31ClN2O3
• Molecular Mass: 442.97824
• Monoisotopic Mass: 442.20232054
• SMILES: N1(C(=O)CCCc2ccccc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C25H31ClN2O3/c1-31-23-14-13-21(17-22(23)26)27-24(29)15-12-20-10-6-16-28(18-20)25(30)11-5-9-19-7-3-2-4-8-19/h2-4,7-8,13-14,17,20H,5-6,9-12,15-16,18H2,1H3,(H,27,29)
• InChIKey: ASBZFBRNZLSCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[1-(4-phenylbutanoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(4-phenylbutanoyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-[1-(4-phenylbutanoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8054504
• LogD (pH = 7.4): 4.805451
• Log P: 4.805451
• Molar Refractivity: 125.2095 cm^3
• Polarizability: 48.10091 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.2
• LOG S: -6.59
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8