1-benzyl(2,2,6,6-2H4)piperidin-4-ol

• ChemBase ID: 161905
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1(CCN(CC1)Cc1ccccc1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
• InChIKey: BPPZXJZYCOETDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl(2,2,6,6-^2H₄)piperidin-4-ol
• IUPAC Traditional name: 1-benzyl(2,2,6,6-^2H₄)piperidin-4-ol
• Synonyms: 1-(Phenylmethyl)-4-piperidinol-d4; 4-Hydroxy-1-benzylpiperidine-d4; 4-Hydroxy-N-benzylpiperidine-d4; N-Benzyl-4-hydroxypiperidine-d4; NSC 72991-d4; 1-(Phenylmethyl)-4-piperidin-2,2,6,6-d4-ol; 1-Benzyl-4-piperidinol-2,2,6,6-d4

Database IDs

• CAS Number: 1014695-50-1
• PubChem SID: 162256040
• PubChem CID: 16121751

CALCULATED PROPERTIES

• Acid pKa: 15.179255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8990737
• LogD (pH = 7.4): -0.25087833
• Log P: 1.2327021
• Molar Refractivity: 58.325 cm^3
• Polarizability: 22.809013 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B288617

A labelled substituted piperidine as pesticide.