2-(2-{[1-(2-methylpropyl)piperidin-4-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 560857
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC1CCN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCCn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H28N4O/c1-15(2)14-22-10-7-17(8-11-22)20-9-12-23-19(24)18-6-4-3-5-16(18)13-21-23/h3-6,13,15,17,20H,7-12,14H2,1-2H3
• InChIKey: YQFLYBMGWPKGPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[1-(2-methylpropyl)piperidin-4-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(2-{[1-(2-methylpropyl)piperidin-4-yl]amino}ethyl)phthalazin-1-one
• Synonyms: 2-{2-[(1-isobutylpiperidin-4-yl)amino]ethyl}phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3300498
• LogD (pH = 7.4): -0.96920925
• Log P: 2.120271
• Molar Refractivity: 98.9939 cm^3
• Polarizability: 37.57175 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.54
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6