N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 512769
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: n1c(c[nH]c1CCCC)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)CNC(=O)COc1ccccc1OC
• InChI: InChI=1S/C23H34N4O3/c1-3-4-11-22-24-14-19(26-22)16-27-12-7-8-18(15-27)13-25-23(28)17-30-21-10-6-5-9-20(21)29-2/h5-6,9-10,14,18H,3-4,7-8,11-13,15-17H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: ZLQQBEVLPWPDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methyl)-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.277763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5165286
• LogD (pH = 7.4): 2.078738
• Log P: 2.4817965
• Molar Refractivity: 117.273 cm^3
• Polarizability: 45.799572 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.71
• LOG S: -3.64
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8