1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 831512
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)Cc1cscc1
• InChI: InChI=1S/C18H19N3OS/c22-17(10-13-7-9-23-12-13)21-8-3-4-14(11-21)18-19-15-5-1-2-6-16(15)20-18/h1-2,5-7,9,12,14H,3-4,8,10-11H2,(H,19,20)
• InChIKey: UMMZQDDZZBVQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 2-[1-(3-thienylacetyl)-3-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6681983
• LogD (pH = 7.4): 2.863531
• Log P: 2.8667781
• Molar Refractivity: 91.0804 cm^3
• Polarizability: 36.255142 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.95
• LOG S: -4.09
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3