1-(3-chlorophenyl)-4-({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperazine

• ChemBase ID: 565652
• Molecular Formular: C29H38ClN3O2
• Molecular Mass: 496.08392
• Monoisotopic Mass: 495.26525515
• SMILES: N1(C(=O)C2CCCCC2)CCC(CC1)Oc1ccc(CN2CCN(c3cc(Cl)ccc3)CC2)cc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C29H38ClN3O2/c30-25-7-4-8-26(21-25)32-19-17-31(18-20-32)22-23-9-11-27(12-10-23)35-28-13-15-33(16-14-28)29(34)24-5-2-1-3-6-24/h4,7-12,21,24,28H,1-3,5-6,13-20,22H2
• InChIKey: NKYHICQJURCGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperazine
• Synonyms: 1-(3-chlorophenyl)-4-(4-{[1-(cyclohexylcarbonyl)-4-piperidinyl]oxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3233857
• LogD (pH = 7.4): 5.0168934
• Log P: 5.4664583
• Molar Refractivity: 143.3418 cm^3
• Polarizability: 55.454014 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: 4.8
• LOG S: -5.97
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6