4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase ID: 676496
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H28N4O4/c28-23(19-5-8-27(29)9-6-19)26-7-1-2-20(16-26)25-12-10-24(11-13-25)15-18-3-4-21-22(14-18)31-17-30-21/h3-6,8-9,14,20H,1-2,7,10-13,15-17H2
• InChIKey: DRDUCRNYONGJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-oxidoisonicotinoyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7844104
• LogD (pH = 7.4): -0.058336724
• Log P: 0.47244412
• Molar Refractivity: 117.7451 cm^3
• Polarizability: 44.80726 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.05
• LOG S: -1.29
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4