N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 634551
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N4O4/c26-19(15-7-10-24(11-8-15)14-16-4-3-13-29-16)22-9-12-25-21(28)18-6-2-1-5-17(18)20(27)23-25/h1-6,13,15H,7-12,14H2,(H,22,26)(H,23,27)
• InChIKey: ABRSIAHXPQDLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0991313
• LogD (pH = 7.4): -0.32827392
• Log P: 0.63224983
• Molar Refractivity: 107.6349 cm^3
• Polarizability: 40.352673 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.56
• LOG S: -2.92
• Polar Surface Area: 100.34 Å^2
• Rotatable Bonds: 6