(3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 192031
• Molecular Formular: C19H22ClNO2
• Molecular Mass: 331.83648
• Monoisotopic Mass: 331.13390663
• SMILES: [C@@H]1([C@H](C(=O)O)CCN(C1)Cc1ccccc1)c1ccccc1.Cl
• Canonical SMILES: OC(=O)[C@@H]1CCN(C[C@H]1c1ccccc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C19H21NO2.ClH/c21-19(22)17-11-12-20(13-15-7-3-1-4-8-15)14-18(17)16-9-5-2-6-10-16;/h1-10,17-18H,11-14H2,(H,21,22);1H/t17-,18+;/m1./s1
• InChIKey: OVKMEYBLKPZRQX-URBRKQAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164247941
• PubChem CID: 52993736

CALCULATED PROPERTIES

• Acid pKa: 4.1242185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74147564
• LogD (pH = 7.4): 0.75495875
• Log P: 0.75536895
• Molar Refractivity: 87.5492 cm^3
• Polarizability: 34.132595 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds