2-methyl-4-[3-(2-phenylethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 704281
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)CCC2)c2nc([nH]c2ccc1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-16-23-20-11-5-10-19(21(20)24-16)22(26)25-14-6-9-18(15-25)13-12-17-7-3-2-4-8-17/h2-5,7-8,10-11,18H,6,9,12-15H2,1H3,(H,23,24)
• InChIKey: JTKCCJITVQHFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[3-(2-phenylethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-4-[3-(2-phenylethyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-methyl-4-{[3-(2-phenylethyl)-1-piperidinyl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7239926
• LogD (pH = 7.4): 3.9156594
• Log P: 3.9188414
• Molar Refractivity: 104.1916 cm^3
• Polarizability: 40.963943 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.26
• LOG S: -4.52
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4