3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 512856
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)CCc1scnc1C
• InChI: InChI=1S/C20H24N4OS/c1-13-4-3-5-16-19(13)23-20(22-16)15-8-10-24(11-9-15)18(25)7-6-17-14(2)21-12-26-17/h3-5,12,15H,6-11H2,1-2H3,(H,22,23)
• InChIKey: XPMOFVREBVFEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 4-methyl-2-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4552414
• LogD (pH = 7.4): 2.8037941
• Log P: 2.811021
• Molar Refractivity: 103.5088 cm^3
• Polarizability: 40.74139 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.35
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4