1-[(3-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 582803
• Molecular Formular: C31H36N4O4
• Molecular Mass: 528.64194
• Monoisotopic Mass: 528.27365565
• SMILES: C1(C(=O)N2CCC(Oc3cc(CN4CCN(Cc5cnccc5)CC4)ccc3)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C31H36N4O4/c36-31(30-23-37-28-8-1-2-9-29(28)39-30)35-13-10-26(11-14-35)38-27-7-3-5-24(19-27)21-33-15-17-34(18-16-33)22-25-6-4-12-32-20-25/h1-9,12,19-20,26,30H,10-11,13-18,21-23H2
• InChIKey: KXKPXWBYPPTUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-[(3-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-(3-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]oxy}benzyl)-4-(3-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.688346
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.47027057
• LogD (pH = 7.4): 2.2071211
• Log P: 2.7642558
• Molar Refractivity: 149.4936 cm^3
• Polarizability: 58.499493 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.51
• LOG S: -2.19
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 7