4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(furan-2-ylmethyl)piperidine

• ChemBase ID: 773574
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2occc2)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)Cc1ccco1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H27ClN2O3/c23-17-6-7-20(22(26)25-10-2-1-3-11-25)21(15-17)28-18-8-12-24(13-9-18)16-19-5-4-14-27-19/h4-7,14-15,18H,1-3,8-13,16H2
• InChIKey: MPIVATZNINRABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(furan-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(furan-2-ylmethyl)piperidine
• Synonyms: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-(2-furylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0630821
• LogD (pH = 7.4): 2.8026776
• Log P: 3.3795037
• Molar Refractivity: 110.7944 cm^3
• Polarizability: 42.505306 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.8
• LOG S: -4.24
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5