1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(pyridine-3-carbonyl)piperazine

• ChemBase ID: 758856
• Molecular Formular: C31H38N4O2
• Molecular Mass: 498.65902
• Monoisotopic Mass: 498.29947648
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)N1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H38N4O2/c36-31(29-7-4-14-32-24-29)35-19-17-33(18-20-35)21-22-37-30-10-8-28(9-11-30)25-34-15-12-27(13-16-34)23-26-5-2-1-3-6-26/h1-11,14,24,27H,12-13,15-23,25H2
• InChIKey: DPHYNAUZODWASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(pyridine-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(pyridine-3-carbonyl)piperazine
• Synonyms: 1-(2-{4-[(4-benzyl-1-piperidinyl)methyl]phenoxy}ethyl)-4-(3-pyridinylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.006262934
• LogD (pH = 7.4): 2.5959537
• Log P: 4.2018895
• Molar Refractivity: 149.3045 cm^3
• Polarizability: 57.60667 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.12
• LOG S: -4.17
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9