1-(furan-2-ylmethyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 482039
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)C1CN(Cc3occc3)CCC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c25-19(14-5-3-9-24(12-14)13-15-6-4-10-27-15)21-11-18-16-7-1-2-8-17(16)20(26)23-22-18/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,21,25)(H,23,26)
• InChIKey: YGPFMSHSWTZJOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.035333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8099684
• LogD (pH = 7.4): -0.08299052
• Log P: 1.1570039
• Molar Refractivity: 101.3756 cm^3
• Polarizability: 38.20209 Å^3
• Polar Surface Area: 86.94 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: 1.55
• LOG S: -3.19
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5