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

• ChemBase ID: 680750
• Molecular Formular: C22H34N2O3S
• Molecular Mass: 406.58196
• Monoisotopic Mass: 406.22901396
• SMILES: N1(CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)C1CCSCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C22H34N2O3S/c1-26-20-7-6-18(21(14-20)27-2)15-23-22(25)8-5-17-4-3-11-24(16-17)19-9-12-28-13-10-19/h6-7,14,17,19H,3-5,8-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: VSHFXOLMUFCRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.586743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80322343
• LogD (pH = 7.4): 0.13819532
• Log P: 2.6529284
• Molar Refractivity: 116.1801 cm^3
• Polarizability: 45.480057 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.11
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6