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

• ChemBase ID: 585852
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCc2nc([nH]n2)C)CCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c1-12-19-16(23-22-12)8-9-17(25)24-10-4-5-13(11-24)18-20-14-6-2-3-7-15(14)21-18/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,20,21)(H,19,22,23)
• InChIKey: IGWDOWOYCMGCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.130219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5302658
• LogD (pH = 7.4): 1.7195122
• Log P: 1.7305422
• Molar Refractivity: 95.4869 cm^3
• Polarizability: 37.13456 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: 1.18
• LOG S: -2.67
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4