4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide

• ChemBase ID: 544506
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2nc(cc(n2)C)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H28N4O3/c1-15-13-16(2)26-21(25-15)14-24-22(28)17-5-7-19(8-6-17)30-20-9-11-27(12-10-20)23(29)18-3-4-18/h5-8,13,18,20H,3-4,9-12,14H2,1-2H3,(H,24,28)
• InChIKey: ZMQCVBCJEJCKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• Synonyms: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.765802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5197121
• LogD (pH = 7.4): 1.5200108
• Log P: 1.5200146
• Molar Refractivity: 113.5884 cm^3
• Polarizability: 43.347794 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -5.67
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6