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

• ChemBase ID: 834707
• Molecular Formular: C31H38N4O2
• Molecular Mass: 498.65902
• Monoisotopic Mass: 498.29947648
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)N1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H38N4O2/c36-31(29-10-14-32-15-11-29)35-20-18-33(19-21-35)22-23-37-30-8-6-28(7-9-30)25-34-16-12-27(13-17-34)24-26-4-2-1-3-5-26/h1-11,14-15,27H,12-13,16-25H2
• InChIKey: RWPWLBOYVVPLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.013392187
• LogD (pH = 7.4): 2.593491
• Log P: 4.2018895
• Molar Refractivity: 149.3045 cm^3
• Polarizability: 57.606026 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: -3.97
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9