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

• ChemBase ID: 693454
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N3O2/c26-17-22(12-15-27-18-6-2-1-3-7-18)10-13-25(14-11-22)16-21-23-19-8-4-5-9-20(19)24-21/h1-9,26H,10-17H2,(H,23,24)
• InChIKey: XBDWVTDNBMGUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9413078
• LogD (pH = 7.4): 2.501591
• Log P: 2.7727702
• Molar Refractivity: 106.5682 cm^3
• Polarizability: 42.9386 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -3.59
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7