2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide

• ChemBase ID: 522942
• Molecular Formular: C21H25ClN4O3
• Molecular Mass: 416.9012
• Monoisotopic Mass: 416.16151836
• SMILES: c1(C(=O)NCc2nc(cc(n2)C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1nc(C)cc(n1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H25ClN4O3/c1-13-10-14(2)25-20(24-13)12-23-21(28)18-11-16(22)4-5-19(18)29-17-6-8-26(9-7-17)15(3)27/h4-5,10-11,17H,6-9,12H2,1-3H3,(H,23,28)
• InChIKey: IRABEOTYSNMAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.425067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3687034
• LogD (pH = 7.4): 1.3690014
• Log P: 1.3690056
• Molar Refractivity: 110.994 cm^3
• Polarizability: 42.295387 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -5.37
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5