3-(piperidin-3-yl)-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase ID: 475727
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCc1ncncc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O/c22-17(20-11-16-6-8-19-12-21-16)14-4-1-3-13(9-14)15-5-2-7-18-10-15/h1,3-4,6,8-9,12,15,18H,2,5,7,10-11H2,(H,20,22)
• InChIKey: SDPGBIOUPYXGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-3-yl)-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-(piperidin-3-yl)-N-(pyrimidin-4-ylmethyl)benzamide
• Synonyms: 3-piperidin-3-yl-N-(pyrimidin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.804258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1031406
• LogD (pH = 7.4): -1.3606958
• Log P: 1.1130154
• Molar Refractivity: 86.1318 cm^3
• Polarizability: 32.72791 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -1.99
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4