5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 613008
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H23N3O2/c1-14-22-18-10-9-16(13-19(18)23-14)21(25)24-11-4-3-8-20(24)15-6-5-7-17(12-15)26-2/h5-7,9-10,12-13,20H,3-4,8,11H2,1-2H3,(H,22,23)
• InChIKey: DVVZUAUYHVQHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-{[2-(3-methoxyphenyl)-1-piperidinyl]carbonyl}-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8780332
• LogD (pH = 7.4): 3.1524067
• Log P: 3.1574962
• Molar Refractivity: 101.169 cm^3
• Polarizability: 39.837856 Å^3
• Polar Surface Area: 58.22 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: 2.28
• LOG S: -3.69
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3