4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(oxolan-3-ylmethyl)piperidine

• ChemBase ID: 500646
• Molecular Formular: C22H31ClN2O3
• Molecular Mass: 406.94614
• Monoisotopic Mass: 406.20232054
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC2COCC2)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)CC1COCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H31ClN2O3/c23-18-4-5-20(22(26)25-9-2-1-3-10-25)21(14-18)28-19-6-11-24(12-7-19)15-17-8-13-27-16-17/h4-5,14,17,19H,1-3,6-13,15-16H2
• InChIKey: VMMWLPJYQNZPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(oxolan-3-ylmethyl)piperidine
• IUPAC Traditional name: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(oxolan-3-ylmethyl)piperidine
• Synonyms: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-(tetrahydro-3-furanylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.69873685
• LogD (pH = 7.4): 0.7532601
• Log P: 2.6135588
• Molar Refractivity: 112.3846 cm^3
• Polarizability: 43.378357 Å^3
• Polar Surface Area: 42.01 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: 2.48
• LOG S: -3.6
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5