5-[(4-methoxypiperidin-1-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 542083
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1c2c([nH]c1)ccc(c2)CN1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C14H19N3O/c1-18-12-4-6-17(7-5-12)9-11-2-3-13-14(8-11)16-10-15-13/h2-3,8,10,12H,4-7,9H2,1H3,(H,15,16)
• InChIKey: NTZVQQLIXHYFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxypiperidin-1-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[(4-methoxypiperidin-1-yl)methyl]-1H-1,3-benzodiazole
• Synonyms: 5-[(4-methoxy-1-piperidinyl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.218855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0886166
• LogD (pH = 7.4): -0.22225247
• Log P: 1.1620868
• Molar Refractivity: 71.9867 cm^3
• Polarizability: 29.044968 Å^3
• Polar Surface Area: 41.15 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: 1.08
• LOG S: -1.68
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2