1-[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-2-yl)piperazine

• ChemBase ID: 531498
• Molecular Formular: C29H32N4O4
• Molecular Mass: 500.58878
• Monoisotopic Mass: 500.24235552
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C29H32N4O4/c34-29(23-7-8-26-27(19-23)36-21-35-26)33-12-9-24(10-13-33)37-25-5-3-4-22(18-25)20-31-14-16-32(17-15-31)28-6-1-2-11-30-28/h1-8,11,18-19,24H,9-10,12-17,20-21H2
• InChIKey: WIATYIYOTFPZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-2-yl)piperazine
• IUPAC Traditional name: 1-[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-2-yl)piperazine
• Synonyms: 1-(3-{[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]oxy}benzyl)-4-(2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.527781
• LogD (pH = 7.4): 3.2899094
• Log P: 3.6031046
• Molar Refractivity: 141.9288 cm^3
• Polarizability: 54.212826 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.95
• LOG S: -4.71
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 6