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

• ChemBase ID: 641682
• Molecular Formular: C28H32ClN3O2S
• Molecular Mass: 510.09058
• Monoisotopic Mass: 509.19037596
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CC1)Oc1ccc(CN2CCN(c3cc(Cl)ccc3)CC2)cc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C28H32ClN3O2S/c1-21-11-18-35-27(21)28(33)32-12-9-26(10-13-32)34-25-7-5-22(6-8-25)20-30-14-16-31(17-15-30)24-4-2-3-23(29)19-24/h2-8,11,18-19,26H,9-10,12-17,20H2,1H3
• InChIKey: BISVWEAWMSDEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.490362
• LogD (pH = 7.4): 5.1838684
• Log P: 5.6334333
• Molar Refractivity: 144.7412 cm^3
• Polarizability: 54.936638 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.87
• LOG S: -6.64
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6