4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide

• ChemBase ID: 819835
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2CCN(Cc3cnccc3)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O3/c27-19-14-26(21(29)24-19)18-5-3-16(4-6-18)20(28)23-17-7-10-25(11-8-17)13-15-2-1-9-22-12-15/h1-6,9,12,17H,7-8,10-11,13-14H2,(H,23,28)(H,24,27,29)
• InChIKey: ICOILSPZGZFMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
• Synonyms: 4-(2,4-dioxo-1-imidazolidinyl)-N-[1-(3-pyridinylmethyl)-4-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.095599
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3617737
• LogD (pH = 7.4): -0.6155438
• Log P: -0.26570067
• Molar Refractivity: 107.6023 cm^3
• Polarizability: 40.92207 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.7
• LOG S: -1.48
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 5