N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 321623
• Molecular Formular: C28H36N4O2S
• Molecular Mass: 492.67604
• Monoisotopic Mass: 492.25589741
• SMILES: c1(nccs1)C(N(C1CCN(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CC1)C)C
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)N(C(c1nccs1)C)C
• InChI: InChI=1S/C28H36N4O2S/c1-21(28-30-16-19-35-28)31(2)24-13-17-32(18-14-24)25-10-8-22(9-11-25)20-27(33)29-15-12-23-6-4-5-7-26(23)34-3/h4-11,16,19,21,24H,12-15,17-18,20H2,1-3H3,(H,29,33)
• InChIKey: VPSHLYHUOQCNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6692687
• LogD (pH = 7.4): 3.425761
• Log P: 4.043237
• Molar Refractivity: 143.4369 cm^3
• Polarizability: 55.05 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -5.92
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 9