2-(2-{1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 328645
• Molecular Formular: C17H20Cl2N4O
• Molecular Mass: 367.2729
• Monoisotopic Mass: 366.10141664
• SMILES: n1(c(ncc1)C1CCN(Cc2c(Cl)cccc2Cl)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H20Cl2N4O/c18-14-2-1-3-15(19)13(14)10-22-7-4-12(5-8-22)17-21-6-9-23(17)11-16(20)24/h1-3,6,9,12H,4-5,7-8,10-11H2,(H2,20,24)
• InChIKey: BUMIHWGSPLADLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-{2-[1-(2,6-dichlorobenzyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.812639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18539366
• LogD (pH = 7.4): 1.9126941
• Log P: 2.2917457
• Molar Refractivity: 96.2055 cm^3
• Polarizability: 37.169235 Å^3
• Polar Surface Area: 64.15 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.41
• Polar Surface Area: 64.15 Å^2