[1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase ID: 630214
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: COc1ccc(cc1)CC1(CO)CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-27-18-8-6-17(7-9-18)14-22(16-26)10-12-25(13-11-22)15-21-23-19-4-2-3-5-20(19)24-21/h2-9,26H,10-16H2,1H3,(H,23,24)
• InChIKey: CLWORYJDHLXKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90142477
• LogD (pH = 7.4): 2.5187676
• Log P: 2.8514297
• Molar Refractivity: 106.9378 cm^3
• Polarizability: 42.857117 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -3.1
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5