5-(3,3-diphenylpiperidine-1-carbonyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 465577
• Molecular Formular: C26H25N3O
• Molecular Mass: 395.4962
• Monoisotopic Mass: 395.19976244
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H25N3O/c1-19-27-23-14-13-20(17-24(23)28-19)25(30)29-16-8-15-26(18-29,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-14,17H,8,15-16,18H2,1H3,(H,27,28)
• InChIKey: NFJCDPMODSHMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,3-diphenylpiperidine-1-carbonyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(3,3-diphenylpiperidine-1-carbonyl)-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-[(3,3-diphenylpiperidin-1-yl)carbonyl]-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.259631
• LogD (pH = 7.4): 4.536358
• Log P: 4.5415087
• Molar Refractivity: 129.9771 cm^3
• Polarizability: 46.97286 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.83
• LOG S: -6.07
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3