2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-5-methoxy-4H-pyran-4-one

• ChemBase ID: 835620
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N3O4/c1-26-18-12-27-17(10-16(18)24)20(25)23-8-4-5-13(11-23)9-19-21-14-6-2-3-7-15(14)22-19/h2-3,6-7,10,12-13H,4-5,8-9,11H2,1H3,(H,21,22)
• InChIKey: HGEWUMHNBVWFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one
• Synonyms: 2-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]carbonyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.435684
• LogD (pH = 7.4): 1.6667653
• Log P: 1.6707989
• Molar Refractivity: 101.2205 cm^3
• Polarizability: 39.310658 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.59
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 4