2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 564810
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc3c(cc2C#N)CCCC3)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C20H25N5O2/c1-2-20(18(26)23-19(27)24-20)15-7-9-25(10-8-15)17-14(12-21)11-13-5-3-4-6-16(13)22-17/h11,15H,2-10H2,1H3,(H2,23,24,26,27)
• InChIKey: VUHIEMOOSDVRMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-[4-(4-ethyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.537535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.648444
• LogD (pH = 7.4): 2.6514084
• Log P: 2.6546025
• Molar Refractivity: 101.7329 cm^3
• Polarizability: 38.290096 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -4.45
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 3