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

• ChemBase ID: 498585
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: c1(sc(nn1)C(C)C)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: CC(c1nnc(s1)N1CCCC(C1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C19H24N6S/c1-14(2)18-22-23-19(26-18)25-10-3-4-16(13-25)17-21-9-11-24(17)12-15-5-7-20-8-6-15/h5-9,11,14,16H,3-4,10,12-13H2,1-2H3
• InChIKey: PFDRPBQVHKMRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 4-({2-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 4-({2-[1-(5-isopropyl-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): 1.8803968
• LogD (pH = 7.4): 2.9585743
• Log P: 3.0678537
• Molar Refractivity: 105.3233 cm^3
• Polarizability: 39.08992 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -1.66
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5