N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 588620
• Molecular Formular: C28H39ClN4O2
• Molecular Mass: 499.08786
• Monoisotopic Mass: 498.27615419
• SMILES: N1(c2c(Cl)cccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)C2N(C)CCCCC2)CC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C28H39ClN4O2/c1-31-16-6-2-3-10-27(31)28(34)30-15-7-21-35-24-13-11-23(12-14-24)22-32-17-19-33(20-18-32)26-9-5-4-8-25(26)29/h4-5,8-9,11-14,27H,2-3,6-7,10,15-22H2,1H3,(H,30,34)
• InChIKey: HZRWAXGZZGQGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-1-methylazepane-2-carboxamide
• Synonyms: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.561523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36792102
• LogD (pH = 7.4): 3.4839377
• Log P: 4.579468
• Molar Refractivity: 144.5936 cm^3
• Polarizability: 55.871777 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• H Acceptors: 4
• H Donor: 1
• Log P: 5.48
• LOG S: -4.57