1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 737869
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C21H29N5O/c1-17-3-2-4-19(15-17)25-13-11-24(12-14-25)16-20(27)26-9-5-18(6-10-26)21-22-7-8-23-21/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3,(H,22,23)
• InChIKey: KDXMZLFORLWMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• Synonyms: 1-{2-[4-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4-(3-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18369693
• LogD (pH = 7.4): 1.705637
• Log P: 1.8345203
• Molar Refractivity: 108.4698 cm^3
• Polarizability: 41.175674 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.61
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4