N-(5-chloro-2-methoxyphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide

• ChemBase ID: 665644
• Molecular Formular: C20H29ClN2O2S
• Molecular Mass: 396.97446
• Monoisotopic Mass: 396.16382686
• SMILES: N1(CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)C1CCSCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C1CCSCC1)Cl
• InChI: InChI=1S/C20H29ClN2O2S/c1-25-19-6-5-16(21)13-18(19)22-20(24)7-4-15-3-2-10-23(14-15)17-8-11-26-12-9-17/h5-6,13,15,17H,2-4,7-12,14H2,1H3,(H,22,24)
• InChIKey: QSVQJYYVHTXKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.304434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25159174
• LogD (pH = 7.4): 1.1930364
• Log P: 3.7077396
• Molar Refractivity: 111.4675 cm^3
• Polarizability: 42.97557 Å^3
• Polar Surface Area: 41.57 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: 3.19
• LOG S: -5.11
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5