4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase ID: 649789
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(n(ccn1)C)CNC(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1nccn1C
• InChI: InChI=1S/C21H28N4O4/c1-24-13-10-22-19(24)15-23-21(27)16-3-5-17(6-4-16)29-18-7-11-25(12-8-18)20(26)9-14-28-2/h3-6,10,13,18H,7-9,11-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: NRWPQWPUCCAYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(1-methylimidazol-2-yl)methyl]benzamide
• Synonyms: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44252706
• LogD (pH = 7.4): 0.09142955
• Log P: 0.10932818
• Molar Refractivity: 109.1625 cm^3
• Polarizability: 41.62859 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.06
• LOG S: -4.04
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7