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

• ChemBase ID: 316604
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: n1nc(sc1CNC(=O)c1cc(CC2CCNCC2)ccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C18H24N4OS/c1-2-16-21-22-17(24-16)12-20-18(23)15-5-3-4-14(11-15)10-13-6-8-19-9-7-13/h3-5,11,13,19H,2,6-10,12H2,1H3,(H,20,23)
• InChIKey: IPRFUVLPWCCSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.676695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2380862
• LogD (pH = 7.4): -0.78117335
• Log P: 1.993482
• Molar Refractivity: 98.3935 cm^3
• Polarizability: 36.885887 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.46
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6