methyl 2-{4-[4-({N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1-(4-pentylphenyl)formamido}methyl)phenyl]phenyl}acetate

• ChemBase ID: 2237
• Molecular Formular: C37H44N4O3
• Molecular Mass: 592.77026
• Monoisotopic Mass: 592.34134129
• SMILES: CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)c1ccc(CC(=O)OC)cc1)C1CCN(CC1)Cc1ncc[nH]1
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)N(C1CCN(CC1)Cc1ncc[nH]1)Cc1ccc(cc1)c1ccc(cc1)CC(=O)OC
• InChI: InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
• InChIKey: JJVQUUYZGJWBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[4-({N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1-(4-pentylphenyl)formamido}methyl)phenyl]phenyl}acetate
• IUPAC Traditional name: methyl 2-{4-[4-({N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1-(4-pentylphenyl)formamido}methyl)phenyl]phenyl}acetate
• Synonyms: N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)

Database IDs

• PubChem SID: 46507876; 160965690
• PubChem CID: 657149

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2864456
• LogD (pH = 7.4): 6.336018
• Log P: 6.4242506
• Molar Refractivity: 176.546 cm^3
• Polarizability: 69.2495 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.7
• LOG S: -6.14
• Solubility (Water): 4.26e-04 g/l

DETAILS

DrugBank - DB02505

Drug information: experimental