2-(piperidin-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 167509
• Molecular Formular: C20H36ClNO2
• Molecular Mass: 357.95834
• Monoisotopic Mass: 357.24345708
• SMILES: C1CCC(CC1)C1(CCCCC1)C(=O)OCCN1CCCCC1.Cl
• Canonical SMILES: O=C(C1(CCCCC1)C1CCCCC1)OCCN1CCCCC1.Cl
• InChI: InChI=1S/C20H35NO2.ClH/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18;/h18H,1-17H2;1H
• InChIKey: AQFATCCHOXBYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: dihexyverine hydrochloride
• Synonyms: [1,1’-Bicyclohexyl]-1-carboxylic acid 2-(1-piperidinyl) Ethyl Ester, Hydrochloride; 1-Cyclohexylcyclohexane-carboxylic Acid β-Piperidinoethyl Ester Hydrochloride; Dispas; Diverine; JL 1078; Metaspas; Neospasmina; Olimplex; Seclin; Spasmalex; Spasmodex; Dihexyverine Hydrochloride

Database IDs

• CAS Number: 5588-25-0
• PubChem SID: 162261642
• PubChem CID: 5744890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.444961
• LogD (pH = 7.4): 4.218952
• Log P: 5.0626435
• Molar Refractivity: 94.4275 cm^3
• Polarizability: 37.674 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D448200

Antispasmodic

REFERENCES

• Cramer, R., et al.: J. Med. Chem., 47, 6777 (2004)
• Vilar, S., et al.: J. Med. Chem., 49, 1118 (2004)