1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]piperidine hydrochloride

• ChemBase ID: 190248
• Molecular Formular: C24H30ClN3O
• Molecular Mass: 411.9675
• Monoisotopic Mass: 411.20774028
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2CCCCC2)c(cc1)OC)cccc3.Cl
• Canonical SMILES: COc1ccc(cc1CN1CCCCC1)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C24H29N3O.ClH/c1-28-22-10-9-17(15-18(22)16-27-13-5-2-6-14-27)23-24-20(11-12-25-23)19-7-3-4-8-21(19)26-24;/h3-4,7-10,15,23,25-26H,2,5-6,11-14,16H2,1H3;1H
• InChIKey: POJBWKLPBULENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]piperidine hydrochloride

Database IDs

• PubChem SID: 164246158
• PubChem CID: 52993682

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0985279
• LogD (pH = 7.4): 2.2865095
• Log P: 4.0085783
• Molar Refractivity: 115.0103 cm^3
• Polarizability: 45.81206 Å^3
• Polar Surface Area: 40.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds