13-chloro-6-methoxy-2-[1-methyl(2,2,6,6-2H4)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

• ChemBase ID: 164383
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: C1(c2c(CCc3c1ncc(c3)OC)cc(cc2)Cl)(C1CCN(CC1)C)O
• Canonical SMILES: COc1cnc2c(c1)CCc1c(C2(O)C2CCN(CC2)C)ccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-24-9-7-16(8-10-24)21(25)19-6-5-17(22)11-14(19)3-4-15-12-18(26-2)13-23-20(15)21/h5-6,11-13,16,25H,3-4,7-10H2,1-2H3
• InChIKey: RMNIHJQGNNEPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-6-methoxy-2-[1-methyl(2,2,6,6-^2H₄)piperidin-4-yl]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
• IUPAC Traditional name: 13-chloro-6-methoxy-2-[1-methyl(2,2,6,6-^2H₄)piperidin-4-yl]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
• Synonyms: 8-Chloro-3-methoxy-11-(1-methyl-4-piperidinyl)-6,11-dihydro-5H-benzo[5,6]-cyclohepta[1,2-b]pyridin-11-ol-d4

Database IDs

• CAS Number: 1189492-69-0
• PubChem SID: 162258518
• PubChem CID: 46780986

CALCULATED PROPERTIES

• Acid pKa: 12.610799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57660633
• LogD (pH = 7.4): 2.3454244
• Log P: 3.4402604
• Molar Refractivity: 104.5357 cm^3
• Polarizability: 40.49897 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid