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

• ChemBase ID: 618727
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cc(=O)c(co2)OC)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H21N3O4/c1-12-4-3-5-14-18(12)22-19(21-14)13-6-8-23(9-7-13)20(25)16-10-15(24)17(26-2)11-27-16/h3-5,10-11,13H,6-9H2,1-2H3,(H,21,22)
• InChIKey: OGOZOBKNHDYIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5622184
• LogD (pH = 7.4): 1.9104422
• Log P: 1.9176651
• Molar Refractivity: 101.7636 cm^3
• Polarizability: 39.233597 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.76
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 3