3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 493413
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCn3nccc3)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCCn1cccn1)C1CC1
• InChI: InChI=1S/C21H26N4O3/c26-20(22-10-14-25-11-2-9-23-25)17-3-1-4-19(15-17)28-18-7-12-24(13-8-18)21(27)16-5-6-16/h1-4,9,11,15-16,18H,5-8,10,12-14H2,(H,22,26)
• InChIKey: YTBYPBNVICIUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.57902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1528355
• LogD (pH = 7.4): 1.1529669
• Log P: 1.1529685
• Molar Refractivity: 116.6102 cm^3
• Polarizability: 40.267014 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -4.62
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7