4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidine

• ChemBase ID: 770291
• Molecular Formular: C25H31ClN2O3
• Molecular Mass: 442.97824
• Monoisotopic Mass: 442.20232054
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C25H31ClN2O3/c1-19(16-22-6-5-15-30-22)18-27-13-9-21(10-14-27)31-24-17-20(26)7-8-23(24)25(29)28-11-3-2-4-12-28/h5-8,15-17,21H,2-4,9-14,18H2,1H3/b19-16+
• InChIKey: SWVMQQLFSZYWJP-KNTRCKAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidine
• IUPAC Traditional name: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidine
• Synonyms: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0447135
• LogD (pH = 7.4): 3.752028
• Log P: 4.2327805
• Molar Refractivity: 125.395 cm^3
• Polarizability: 47.855324 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.78
• LOG S: -5.78
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6