N-(2,4-dimethoxyphenyl)-3-[1-(thiolan-3-yl)piperidin-4-yl]propanamide

• ChemBase ID: 766186
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: N1(C2CCSC2)CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C20H30N2O3S/c1-24-17-4-5-18(19(13-17)25-2)21-20(23)6-3-15-7-10-22(11-8-15)16-9-12-26-14-16/h4-5,13,15-16H,3,6-12,14H2,1-2H3,(H,21,23)
• InChIKey: HSSQWEVTRZCODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[1-(thiolan-3-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[1-(thiolan-3-yl)piperidin-4-yl]propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[1-(tetrahydro-3-thienyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7779993
• LogD (pH = 7.4): 0.32940868
• Log P: 2.6522026
• Molar Refractivity: 108.4915 cm^3
• Polarizability: 41.79032 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.97
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5