3-({2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 668348
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: c1(sc(nn1)CCC)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: CCCc1nnc(s1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H24N6S/c1-2-5-17-22-23-19(26-17)25-10-4-7-16(14-25)18-21-9-11-24(18)13-15-6-3-8-20-12-15/h3,6,8-9,11-12,16H,2,4-5,7,10,13-14H2,1H3
• InChIKey: IXGYKAYFMDZASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 3-({2-[1-(5-propyl-1,3,4-thiadiazol-2-yl)-3-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8838061
• LogD (pH = 7.4): 2.8626943
• Log P: 2.9694362
• Molar Refractivity: 105.3498 cm^3
• Polarizability: 39.09139 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -1.82
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6