4-(4-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)piperidine

• ChemBase ID: 625266
• Molecular Formular: C16H23ClN2O
• Molecular Mass: 294.81962
• Monoisotopic Mass: 294.14989105
• SMILES: N1(CC2CNCC2)CCC(Oc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)CC1CNCC1
• InChI: InChI=1S/C16H23ClN2O/c17-14-1-3-15(4-2-14)20-16-6-9-19(10-7-16)12-13-5-8-18-11-13/h1-4,13,16,18H,5-12H2
• InChIKey: YEIPBNXKHAHORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)piperidine
• IUPAC Traditional name: 4-(4-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)piperidine
• Synonyms: 4-(4-chlorophenoxy)-1-(3-pyrrolidinylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5065873
• LogD (pH = 7.4): -1.6752071
• Log P: 2.1477723
• Molar Refractivity: 83.0517 cm^3
• Polarizability: 32.870743 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -2.96
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4