3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide

• ChemBase ID: 373460
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3nc(cc(n3)C)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1nc(C)cc(n1)C)C1CC1
• InChI: InChI=1S/C23H28N4O3/c1-15-12-16(2)26-21(25-15)14-24-22(28)18-4-3-5-20(13-18)30-19-8-10-27(11-9-19)23(29)17-6-7-17/h3-5,12-13,17,19H,6-11,14H2,1-2H3,(H,24,28)
• InChIKey: JYGCDJRIQYYJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• Synonyms: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5197122
• LogD (pH = 7.4): 1.5200107
• Log P: 1.5200146
• Molar Refractivity: 113.5884 cm^3
• Polarizability: 43.348396 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: -5.52
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6