(3S,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-ol

• ChemBase ID: 126138
• Molecular Formular: C21H29NO
• Molecular Mass: 311.46106
• Monoisotopic Mass: 311.22491455
• SMILES: O[C@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)CC
• Canonical SMILES: CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)O
• InChI: InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20+/m1/s1
• InChIKey: QIRAYNIFEOXSPW-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-ol
• IUPAC Traditional name: (3S,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-ol
• Synonyms: Betamethadol

Database IDs

• CAS Number: 17199-55-2
• PubChem SID: 162220479
• PubChem CID: 10064061
• Chemspider ID: 8239601
• Wikipedia Title: Betamethadol

CALCULATED PROPERTIES

• Acid pKa: 14.523448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0457338
• LogD (pH = 7.4): 2.289213
• Log P: 4.443644
• Molar Refractivity: 108.7061 cm^3
• Polarizability: 38.64026 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I (US)