4-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 330320
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N4O4/c26-20-16-6-2-1-5-15(16)19(23-24-20)21(27)25-9-3-4-14(11-25)22-13-7-8-17-18(10-13)29-12-28-17/h1-2,5-8,10,14,22H,3-4,9,11-12H2,(H,24,26)
• InChIKey: SKMHBCKOVVOMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-[3-(2H-1,3-benzodioxol-5-ylamino)piperidine-1-carbonyl]-2H-phthalazin-1-one
• Synonyms: 4-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]carbonyl}-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809546
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7012924
• LogD (pH = 7.4): 1.7968174
• Log P: 1.7983347
• Molar Refractivity: 106.6677 cm^3
• Polarizability: 39.754974 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -4.32
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 3