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

• ChemBase ID: 753335
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCCn2nccc2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C21H28N4O4/c1-28-16-9-20(26)24-13-7-19(8-14-24)29-18-5-3-17(4-6-18)21(27)22-11-15-25-12-2-10-23-25/h2-6,10,12,19H,7-9,11,13-16H2,1H3,(H,22,27)
• InChIKey: IHVCGIXMVCCXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.041554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43593052
• LogD (pH = 7.4): 0.43606183
• Log P: 0.4360635
• Molar Refractivity: 120.3638 cm^3
• Polarizability: 41.702805 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.62
• LOG S: -4.09
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8