1-(3-chlorophenyl)-4-[(3-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine

• ChemBase ID: 672451
• Molecular Formular: C30H35ClN4O2
• Molecular Mass: 519.0775
• Monoisotopic Mass: 518.24485406
• SMILES: C(=O)(N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1)c1cnccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C30H35ClN4O2/c31-26-8-4-10-28(21-26)34-17-15-33(16-18-34)23-24-6-3-11-29(20-24)37-19-12-27-9-1-2-14-35(27)30(36)25-7-5-13-32-22-25/h3-8,10-11,13,20-22,27H,1-2,9,12,14-19,23H2
• InChIKey: OEBBCWQPMGYDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[(3-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[(3-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• Synonyms: 1-(3-chlorophenyl)-4-(3-{2-[1-(3-pyridinylcarbonyl)-2-piperidinyl]ethoxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8271518
• LogD (pH = 7.4): 4.5177054
• Log P: 4.95139
• Molar Refractivity: 149.8988 cm^3
• Polarizability: 57.29551 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.15
• LOG S: -5.88
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 8