2-[1-(2-phenoxyethyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 437336
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(CCOc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)OCCN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O/c1-2-8-17(9-3-1)24-14-13-23-12-6-7-16(15-23)20-21-18-10-4-5-11-19(18)22-20/h1-5,8-11,16H,6-7,12-15H2,(H,21,22)
• InChIKey: ZOJDUPVXWFGDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-phenoxyethyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2-phenoxyethyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[1-(2-phenoxyethyl)-3-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.282116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35476688
• LogD (pH = 7.4): 2.2358165
• Log P: 3.6691515
• Molar Refractivity: 95.5337 cm^3
• Polarizability: 38.58385 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.01
• LOG S: -4.25
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5