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

• ChemBase ID: 442231
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(CCn2nccc2)C)cc1)C1CC1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)CCn1cccn1
• InChI: InChI=1S/C23H30N4O3/c1-17(9-16-27-13-2-12-24-27)25-22(28)18-5-7-20(8-6-18)30-21-10-14-26(15-11-21)23(29)19-3-4-19/h2,5-8,12-13,17,19,21H,3-4,9-11,14-16H2,1H3,(H,25,28)
• InChIKey: IXWPMMSKNJMOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6293666
• LogD (pH = 7.4): 1.6295016
• Log P: 1.6295033
• Molar Refractivity: 125.8944 cm^3
• Polarizability: 43.941074 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -5.25
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8