2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 487973
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H22N4OS/c1-11-6-4-8-15-16(11)22-18(21-15)14-7-5-9-23(10-14)19(24)17-12(2)20-13(3)25-17/h4,6,8,14H,5,7,9-10H2,1-3H3,(H,21,22)
• InChIKey: UCRMCRCSHIXDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3234403
• LogD (pH = 7.4): 2.6584525
• Log P: 2.6652594
• Molar Refractivity: 98.9891 cm^3
• Polarizability: 38.619816 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: 2.08
• LOG S: -3.56
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2