1-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 864888
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H19N3O2S/c1-12(23)17-9-14(11-25-17)19(24)22-8-4-5-13(10-22)18-20-15-6-2-3-7-16(15)21-18/h2-3,6-7,9,11,13H,4-5,8,10H2,1H3,(H,20,21)
• InChIKey: NUYKARYOULGJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3781214
• LogD (pH = 7.4): 2.5734527
• Log P: 2.5766997
• Molar Refractivity: 97.2159 cm^3
• Polarizability: 37.961285 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.5
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3