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

• ChemBase ID: 421163
• Molecular Formular: C30H33N3O4
• Molecular Mass: 499.60072
• Monoisotopic Mass: 499.24710655
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(CC3)c3ccccc3)ccc2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C30H33N3O4/c34-30(24-9-10-28-29(20-24)36-22-35-28)33-13-11-26(12-14-33)37-27-8-4-5-23(19-27)21-31-15-17-32(18-16-31)25-6-2-1-3-7-25/h1-10,19-20,26H,11-18,21-22H2
• InChIKey: KXDFHUHVJJRDKA-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-phenylpiperazine
• IUPAC Traditional name: 1-[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-phenylpiperazine
• Synonyms: 1-(3-{[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]oxy}benzyl)-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9945697
• LogD (pH = 7.4): 3.7140472
• Log P: 4.2263193
• Molar Refractivity: 143.7722 cm^3
• Polarizability: 55.10963 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.5
• LOG S: -4.82
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 6