4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine

• ChemBase ID: 825271
• Molecular Formular: C22H31ClN2O2
• Molecular Mass: 390.94674
• Monoisotopic Mass: 390.20740592
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(C/C(=C/C)/C)CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1)\C
• InChI: InChI=1S/C22H31ClN2O2/c1-3-17(2)16-24-13-9-19(10-14-24)27-21-15-18(23)7-8-20(21)22(26)25-11-5-4-6-12-25/h3,7-8,15,19H,4-6,9-14,16H2,1-2H3/b17-3+
• InChIKey: OXEPFEZFCJAMBX-IJUHEHPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• IUPAC Traditional name: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• Synonyms: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[(2E)-2-methyl-2-buten-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0422332
• LogD (pH = 7.4): 2.7846303
• Log P: 3.95603
• Molar Refractivity: 112.9091 cm^3
• Polarizability: 43.157738 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.54
• LOG S: -4.83
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5