{4-benzyl-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 338991
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nc2c(n1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-24-20-10-6-5-9-19(20)23-21(24)16-25-13-11-22(17-26,12-14-25)15-18-7-3-2-4-8-18/h2-10,26H,11-17H2,1H3
• InChIKey: VICKNCUBISLDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-benzyl-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-benzyl-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}methanol
• Synonyms: {4-benzyl-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0862843
• LogD (pH = 7.4): 2.7791064
• Log P: 3.232777
• Molar Refractivity: 105.3713 cm^3
• Polarizability: 42.13481 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -3.57
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5