{3-ethyl-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl}methanol

• ChemBase ID: 321334
• Molecular Formular: C13H23N3OS
• Molecular Mass: 269.40622
• Monoisotopic Mass: 269.15618337
• SMILES: c1(sc(nn1)C(C)C)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)c1nnc(s1)C(C)C
• InChI: InChI=1S/C13H23N3OS/c1-4-13(9-17)6-5-7-16(8-13)12-15-14-11(18-12)10(2)3/h10,17H,4-9H2,1-3H3
• InChIKey: PUYIDAJSNZAFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-ethyl-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: [3-ethyl-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanol
• Synonyms: [3-ethyl-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6642945
• LogD (pH = 7.4): 2.6643097
• Log P: 2.66431
• Molar Refractivity: 76.3206 cm^3
• Polarizability: 28.460747 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.57
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4