methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

• ChemBase ID: 534944
• Molecular Formular: C17H25N5S
• Molecular Mass: 331.4789
• Monoisotopic Mass: 331.18306683
• SMILES: c1(c(nns1)C)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1snnc1C
• InChI: InChI=1S/C17H25N5S/c1-13-4-5-16(19-10-13)17(6-8-18-9-7-17)12-22(3)11-15-14(2)20-21-23-15/h4-5,10,18H,6-9,11-12H2,1-3H3
• InChIKey: WCTNSDVSVPHPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• IUPAC Traditional name: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• Synonyms: N-methyl-1-[4-(5-methylpyridin-2-yl)piperidin-4-yl]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4076886
• LogD (pH = 7.4): -0.94298977
• Log P: 2.0649529
• Molar Refractivity: 95.2541 cm^3
• Polarizability: 36.44963 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -1.38
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5