2-[(1-benzylpiperidin-4-yl)amino]-1-phenylethan-1-ol

• ChemBase ID: 78635
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: N1(Cc2ccccc2)CCC(NCC(c2ccccc2)O)CC1
• Canonical SMILES: OC(c1ccccc1)CNC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O/c23-20(18-9-5-2-6-10-18)15-21-19-11-13-22(14-12-19)16-17-7-3-1-4-8-17/h1-10,19-21,23H,11-16H2
• InChIKey: CENCMKFNRCQRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzylpiperidin-4-yl)amino]-1-phenylethan-1-ol
• IUPAC Traditional name: 2-[(1-benzylpiperidin-4-yl)amino]-1-phenylethanol
• Synonyms: 2-[(1-benzylpiperidin-4-yl)amino]-1-phenylethan-1-ol

Database IDs

• MDL Number: MFCD01763470
• PubChem SID: 162043398
• PubChem CID: 2774077

CALCULATED PROPERTIES

• Acid pKa: 14.1205225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.456213
• LogD (pH = 7.4): -0.050557405
• Log P: 2.652539
• Molar Refractivity: 95.3322 cm^3
• Polarizability: 37.64944 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true