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

• ChemBase ID: 561424
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)CCC2CCN(C(=O)Cc3nc[nH]c3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C22H28N4O2/c27-21(26-12-9-18-3-1-2-4-19(18)15-26)6-5-17-7-10-25(11-8-17)22(28)13-20-14-23-16-24-20/h1-4,14,16-17H,5-13,15H2,(H,23,24)
• InChIKey: LNAYTMUWWLSEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.99872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91302294
• LogD (pH = 7.4): 1.5930465
• Log P: 1.6298358
• Molar Refractivity: 108.6598 cm^3
• Polarizability: 41.6303 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -3.19
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5