3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 636541
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C1CCCc2c1c(co2)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-17-8-3-9-18-19(17)14(12-27-18)21(26)24-10-4-5-13(11-24)20-22-15-6-1-2-7-16(15)23-20/h1-2,6-7,12-13H,3-5,8-11H2,(H,22,23)
• InChIKey: HMWPFHXJKFQFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: 3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• Synonyms: 3-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1198106
• LogD (pH = 7.4): 2.315142
• Log P: 2.318389
• Molar Refractivity: 100.7368 cm^3
• Polarizability: 39.109104 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.49
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2