2-(2-{1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 507086
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2Cc3c(CC2)cccc3)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O2/c22-19(27)14-26-12-8-23-21(26)17-6-10-25(11-7-17)20(28)15-24-9-5-16-3-1-2-4-18(16)13-24/h1-4,8,12,17H,5-7,9-11,13-15H2,(H2,22,27)
• InChIKey: PMDNYFLSXYKCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-{2-[1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1970322
• LogD (pH = 7.4): -0.036647774
• Log P: 0.24193756
• Molar Refractivity: 107.6057 cm^3
• Polarizability: 41.24212 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.58
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5