[1-(1-benzothiophen-2-ylmethyl)-4-benzylpiperidin-4-yl]methanol

• ChemBase ID: 728542
• Molecular Formular: C22H25NOS
• Molecular Mass: 351.505
• Monoisotopic Mass: 351.16568543
• SMILES: c1(sc2c(c1)cccc2)CN1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc2c(s1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H25NOS/c24-17-22(15-18-6-2-1-3-7-18)10-12-23(13-11-22)16-20-14-19-8-4-5-9-21(19)25-20/h1-9,14,24H,10-13,15-17H2
• InChIKey: RWCGGDGUAGOCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-benzothiophen-2-ylmethyl)-4-benzylpiperidin-4-yl]methanol
• IUPAC Traditional name: [1-(1-benzothiophen-2-ylmethyl)-4-benzylpiperidin-4-yl]methanol
• Synonyms: [1-(1-benzothien-2-ylmethyl)-4-benzyl-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3331151
• LogD (pH = 7.4): 2.76211
• Log P: 4.6581407
• Molar Refractivity: 105.3613 cm^3
• Polarizability: 42.22574 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.67
• LOG S: -4.01
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5