N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase ID: 594151
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: c1(n(ccn1)C)C(NC(=O)CC1CCN(CC1)C(C)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H32N4O/c1-5-6-16(18-19-9-12-21(18)4)20-17(23)13-15-7-10-22(11-8-15)14(2)3/h9,12,14-16H,5-8,10-11,13H2,1-4H3,(H,20,23)
• InChIKey: MBEDRIDIOLTPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-(1-isopropylpiperidin-4-yl)-N-[1-(1-methylimidazol-2-yl)butyl]acetamide
• Synonyms: 2-(1-isopropyl-4-piperidinyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.16

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.576379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7640158
• LogD (pH = 7.4): 0.14104332
• Log P: 2.080699
• Molar Refractivity: 94.2414 cm^3
• Polarizability: 36.688507 Å^3
• Polar Surface Area: 50.16 Å^2