2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 487774
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CSc2nc(n[nH]2)C)CC1
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H22N6OS/c1-11-4-3-5-14-16(11)21-17(20-14)13-6-8-24(9-7-13)15(25)10-26-18-19-12(2)22-23-18/h3-5,13H,6-10H2,1-2H3,(H,20,21)(H,19,22,23)
• InChIKey: WFGABDOMAQZJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• Synonyms: 4-methyl-2-(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.309582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2484815
• LogD (pH = 7.4): 2.5502877
• Log P: 2.6065652
• Molar Refractivity: 103.8125 cm^3
• Polarizability: 40.12976 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -4.0
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4