4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(2,2-dimethylpropyl)piperidine

• ChemBase ID: 690937
• Molecular Formular: C22H33ClN2O2
• Molecular Mass: 392.96262
• Monoisotopic Mass: 392.22305599
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC(C)(C)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)CC(C)(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H33ClN2O2/c1-22(2,3)16-24-13-9-18(10-14-24)27-20-15-17(23)7-8-19(20)21(26)25-11-5-4-6-12-25/h7-8,15,18H,4-6,9-14,16H2,1-3H3
• InChIKey: YAKHRZCRSBFYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9485279
• LogD (pH = 7.4): 2.466781
• Log P: 4.2170877
• Molar Refractivity: 111.9332 cm^3
• Polarizability: 43.399677 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: 4.69
• LOG S: -4.57
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5