N-(5-chloro-2-methoxyphenyl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 330703
• Molecular Formular: C21H27ClN2O2S
• Molecular Mass: 406.96928
• Monoisotopic Mass: 406.14817679
• SMILES: s1c(ccc1C)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1ccc(s1)C)Cl
• InChI: InChI=1S/C21H27ClN2O2S/c1-15-5-8-18(27-15)14-24-11-3-4-16(13-24)6-10-21(25)23-19-12-17(22)7-9-20(19)26-2/h5,7-9,12,16H,3-4,6,10-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: HLPBEDGJJBVCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8393762
• LogD (pH = 7.4): 3.3135555
• Log P: 5.1382947
• Molar Refractivity: 113.5732 cm^3
• Polarizability: 43.287098 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.7
• LOG S: -5.52
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6