N-(1-benzylpiperidin-4-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide

• ChemBase ID: 783316
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: C1(=O)N(c2c(C(=O)NC3CCN(Cc4ccccc4)CC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c28-21-12-15-27(23(30)25-21)20-9-5-4-8-19(20)22(29)24-18-10-13-26(14-11-18)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,24,29)(H,25,28,30)
• InChIKey: TUYKGAUWYOBPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• Synonyms: N-(1-benzylpiperidin-4-yl)-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.125067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4481659
• LogD (pH = 7.4): 0.28644216
• Log P: 1.4940224
• Molar Refractivity: 114.4586 cm^3
• Polarizability: 43.645924 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.52
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5