N-(3,5-dimethoxyphenyl)-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 693314
• Molecular Formular: C19H24N4O4S
• Molecular Mass: 404.48326
• Monoisotopic Mass: 404.15182627
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)nnsc1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2csnn2)cc(c1)OC
• InChI: InChI=1S/C19H24N4O4S/c1-26-15-8-14(9-16(10-15)27-2)20-18(24)6-5-13-4-3-7-23(11-13)19(25)17-12-28-22-21-17/h8-10,12-13H,3-7,11H2,1-2H3,(H,20,24)
• InChIKey: OWXLWOZGWQDAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-[1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.14902
• LogD (pH = 7.4): 2.1490197
• Log P: 2.1490202
• Molar Refractivity: 107.5405 cm^3
• Polarizability: 40.036674 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -4.61
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 5