N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propanamide

• ChemBase ID: 775254
• Molecular Formular: C19H23FN4O2S
• Molecular Mass: 390.4749232
• Monoisotopic Mass: 390.15257522
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)CCN1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O2S/c20-15-5-3-14(4-6-15)19(26)8-11-24(12-9-19)10-7-16(25)21-18-23-22-17(27-18)13-1-2-13/h3-6,13,26H,1-2,7-12H2,(H,21,23,25)
• InChIKey: WMYCLCOSSLYTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propanamide
• IUPAC Traditional name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propanamide
• Synonyms: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.430905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5322941
• LogD (pH = 7.4): 1.212253
• Log P: 1.8106278
• Molar Refractivity: 104.1367 cm^3
• Polarizability: 38.645798 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -3.58
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6