3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 459178
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: c1(sc(nn1)CC)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CCc1nnc(s1)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H29N5OS/c1-3-18-22-23-20(27-18)25-13-6-7-16(15-25)9-10-19(26)24(2)14-11-17-8-4-5-12-21-17/h4-5,8,12,16H,3,6-7,9-11,13-15H2,1-2H3
• InChIKey: WYFSKJLHIUPNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5701232
• LogD (pH = 7.4): 2.613531
• Log P: 2.6141157
• Molar Refractivity: 110.0882 cm^3
• Polarizability: 41.418304 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -1.84
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 8