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

• ChemBase ID: 688250
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)Cc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)Cc1cscc1
• InChI: InChI=1S/C19H21N3OS/c23-19(11-15-7-9-24-13-15)22-8-3-4-14(12-22)10-18-20-16-5-1-2-6-17(16)21-18/h1-2,5-7,9,13-14H,3-4,8,10-12H2,(H,20,21)
• InChIKey: JFXXVKWBLCAQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7423112
• LogD (pH = 7.4): 2.9733922
• Log P: 2.9774258
• Molar Refractivity: 95.7325 cm^3
• Polarizability: 38.098957 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.17
• LOG S: -4.38
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4