1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one

• ChemBase ID: 129311
• Molecular Formular: C19H29ClN2O2
• Molecular Mass: 352.89876
• Monoisotopic Mass: 352.19175586
• SMILES: C(=O)(CCC1CCN(CC1)CCCC)c1c(cc(c(c1)Cl)N)OC
• Canonical SMILES: CCCCN1CCC(CC1)CCC(=O)c1cc(Cl)c(cc1OC)N
• InChI: InChI=1S/C19H29ClN2O2/c1-3-4-9-22-10-7-14(8-11-22)5-6-18(23)15-12-16(20)17(21)13-19(15)24-2/h12-14H,3-11,21H2,1-2H3
• InChIKey: JBHLYIVFFLNISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one
• Synonyms: RS-67,333

Database IDs

• CAS Number: 160845-95-4
• PubChem SID: 162223605
• PubChem CID: 183782
• Wikipedia Title: RS-67,333

CALCULATED PROPERTIES

• Acid pKa: 16.820671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22536026
• LogD (pH = 7.4): 1.5624948
• Log P: 3.5920358
• Molar Refractivity: 101.2052 cm^3
• Polarizability: 38.798386 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true