4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol; butanedioic acid

• ChemBase ID: 312935
• Molecular Formular: C20H31NO6
• Molecular Mass: 381.46324
• Monoisotopic Mass: 381.21513772
• SMILES: C1C(CCCC1)(C(CN(C)C)c1ccc(cc1)O)O.C(=O)(CCC(=O)O)O
• Canonical SMILES: CN(CC(C1(O)CCCCC1)c1ccc(cc1)O)C.OC(=O)CCC(=O)O
• InChI: InChI=1S/C16H25NO2.C4H6O4/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: ORUUBRMVQCKYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol; butanedioic acid
• IUPAC Traditional name: desvenlafaxine; succinic acid
• Synonyms: Desvenlafaxine Succinate

Database IDs

• CAS Number: 386750-22-7

CALCULATED PROPERTIES

• Acid pKa: 10.111714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5600763
• LogD (pH = 7.4): 1.0721254
• Log P: 2.2934265
• Molar Refractivity: 78.5419 cm^3
• Polarizability: 30.689209 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: 5-HT Receptor

Product Information

• Salt Data: Succinate