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

• ChemBase ID: 605239
• Molecular Formular: C24H29ClN2O4
• Molecular Mass: 444.95106
• Monoisotopic Mass: 444.1815851
• SMILES: N1(C(=O)CCOc2ccccc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C24H29ClN2O4/c1-30-22-11-10-19(16-21(22)25)26-23(28)12-9-18-6-5-14-27(17-18)24(29)13-15-31-20-7-3-2-4-8-20/h2-4,7-8,10-11,16,18H,5-6,9,12-15,17H2,1H3,(H,26,28)
• InChIKey: SGZWTOCRARQEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8358898
• LogD (pH = 7.4): 3.8358898
• Log P: 3.83589
• Molar Refractivity: 121.9471 cm^3
• Polarizability: 46.952175 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -5.79
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8