N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 550716
• Molecular Formular: C22H28ClN3O3S
• Molecular Mass: 449.99402
• Monoisotopic Mass: 449.15399045
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)CCc1scnc1C)Cl
• InChI: InChI=1S/C22H28ClN3O3S/c1-15-20(30-14-24-15)8-10-22(28)26-11-3-4-16(13-26)5-9-21(27)25-18-12-17(23)6-7-19(18)29-2/h6-7,12,14,16H,3-5,8-11,13H2,1-2H3,(H,25,27)
• InChIKey: IDHNTDFLFTUNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 120.3465 cm^3
• Polarizability: 45.822018 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.302462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.283151
• LogD (pH = 7.4): 3.2834752
• Log P: 3.2834845

供应商提供(Chembridge)

• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -5.78