3-{[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl}phenol hydrochloride

• ChemBase ID: 312780
• Molecular Formular: C18H29ClN2O3S
• Molecular Mass: 388.95246
• Monoisotopic Mass: 388.15874148
• SMILES: N1([C@H](CCC1)CCN1CCC(CC1)C)S(=O)(=O)c1cc(ccc1)O.Cl
• Canonical SMILES: CC1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)O.Cl
• InChI: InChI=1S/C18H28N2O3S.ClH/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18;/h2,5-6,14-16,21H,3-4,7-13H2,1H3;1H/t16-;/m1./s1
• InChIKey: XQCJOYZLWFNDIO-PKLMIRHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl}phenol hydrochloride
• IUPAC Traditional name: 3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-ylsulfonyl]phenol hydrochloride
• Synonyms: SB-269970 HCl

Database IDs

• CAS Number: 261901-57-9

CALCULATED PROPERTIES

• Acid pKa: 8.208131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65169156
• LogD (pH = 7.4): 0.9954765
• Log P: 1.5160043
• Molar Refractivity: 96.7765 cm^3
• Polarizability: 38.374374 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: 5-HT Receptor

Product Information

• Salt Data: HCl