N-(5-chloro-2-methoxyphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 369410
• Molecular Formular: C21H27ClN2O5
• Molecular Mass: 422.90248
• Monoisotopic Mass: 422.16084965
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1)Cl
• InChI: InChI=1S/C21H27ClN2O5/c1-14-20(29-11-10-28-14)21(26)24-9-3-4-15(13-24)5-8-19(25)23-17-12-16(22)6-7-18(17)27-2/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H,23,25)
• InChIKey: ROZIPCTZIPKOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.855665
• LogD (pH = 7.4): 1.8556606
• Log P: 1.8556657
• Molar Refractivity: 113.2309 cm^3
• Polarizability: 42.65161 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -5.29
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5