2-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 376494
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cc(ncc2)OC)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H22N4O2/c1-13-4-3-5-16-18(13)23-19(22-16)14-7-10-24(11-8-14)20(25)15-6-9-21-17(12-15)26-2/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: SCUVDXWIERIKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2-methoxypyridine-4-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-[1-(2-methoxyisonicotinoyl)-4-piperidinyl]-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3273268
• LogD (pH = 7.4): 2.6755755
• Log P: 2.6827986
• Molar Refractivity: 99.7382 cm^3
• Polarizability: 38.935783 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.04
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3