4-methyl-2-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 445329
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2ncsc2)CC1
• Canonical SMILES: O=C(c1cscn1)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H18N4OS/c1-11-3-2-4-13-15(11)20-16(19-13)12-5-7-21(8-6-12)17(22)14-9-23-10-18-14/h2-4,9-10,12H,5-8H2,1H3,(H,19,20)
• InChIKey: JSPKRSBXWXZGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-[1-(1,3-thiazol-4-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1528811
• LogD (pH = 7.4): 2.501105
• Log P: 2.5083277
• Molar Refractivity: 89.9548 cm^3
• Polarizability: 35.098892 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.16
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2