5-[1-(cyclopropylmethyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 820207
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(CC2CC2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)CC1CC1)c1cccnc1
• InChI: InChI=1S/C17H22N4O2/c22-15-17(20-16(23)19-15,14-2-1-7-18-10-14)13-5-8-21(9-6-13)11-12-3-4-12/h1-2,7,10,12-13H,3-6,8-9,11H2,(H2,19,20,22,23)
• InChIKey: KYGYBASCUIRLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(cyclopropylmethyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(cyclopropylmethyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(cyclopropylmethyl)piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.974735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7031953
• LogD (pH = 7.4): -1.170833
• Log P: 0.11706945
• Molar Refractivity: 85.4229 cm^3
• Polarizability: 33.293907 Å^3
• Polar Surface Area: 74.33 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: 1.08
• LOG S: -2.42
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4