N-(5-chloro-2-methoxyphenyl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 463515
• Molecular Formular: C20H23ClN2O3S
• Molecular Mass: 406.92622
• Monoisotopic Mass: 406.11179129
• SMILES: C(=O)(N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)c1cscc1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1ccsc1)Cl
• InChI: InChI=1S/C20H23ClN2O3S/c1-26-18-6-5-16(21)11-17(18)22-19(24)7-4-14-3-2-9-23(12-14)20(25)15-8-10-27-13-15/h5-6,8,10-11,13-14H,2-4,7,9,12H2,1H3,(H,22,24)
• InChIKey: UYZSARLIKXYUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(3-thienylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.71659
• LogD (pH = 7.4): 3.716585
• Log P: 3.71659
• Molar Refractivity: 109.0619 cm^3
• Polarizability: 41.051502 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -5.88
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5