4-(2-aminoethoxy)-N-[3-chloro-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide

• ChemBase ID: 6300
• Molecular Formular: C22H28ClN3O2
• Molecular Mass: 401.92962
• Monoisotopic Mass: 401.18700483
• SMILES: N1(CCCCC1)c1cc(Cl)cc(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1
• Canonical SMILES: NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(Cl)cc(c1)N1CCCCC1
• InChI: InChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)
• InChIKey: JDYIYIRPQKMWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-N-[3-chloro-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide
• IUPAC Traditional name: 4-(2-aminoethoxy)-N-[3-chloro-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide
• Synonyms: 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide

Database IDs

• PubChem SID: 162103368
• PubChem CID: 23653532

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3077135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7366663
• LogD (pH = 7.4): 2.8438241
• Log P: 4.699773
• Molar Refractivity: 117.4623 cm^3
• Polarizability: 43.834328 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.12
• LOG S: -5.1
• Solubility (Water): 3.18e-03 g/l

DETAILS

DrugBank - DB08697

Drug information: experimental