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

• ChemBase ID: 578772
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: n1nc(sc1CCNC(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H24N4OS/c1-11-16-17-14(20-11)8-9-15-13(19)7-6-12-5-3-4-10-18(12)2/h12H,3-10H2,1-2H3,(H,15,19)
• InChIKey: ZQSDZVGSBMOTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9342487
• LogD (pH = 7.4): -1.6570843
• Log P: 0.4534565
• Molar Refractivity: 82.4691 cm^3
• Polarizability: 31.286201 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -1.73
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6