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

• ChemBase ID: 831247
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cn(nc2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cnn(c1)C)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-24-14-15(13-23-24)12-22-20(26)16-4-6-18(7-5-16)28-19-8-10-25(11-9-19)21(27)17-2-3-17/h4-7,13-14,17,19H,2-3,8-12H2,1H3,(H,22,26)
• InChIKey: LLHCIEZJDAIJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.926017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0756397
• LogD (pH = 7.4): 1.0757197
• Log P: 1.0757208
• Molar Refractivity: 117.1338 cm^3
• Polarizability: 40.184338 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -4.93