1-[(3-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase ID: 690657
• Molecular Formular: C17H24ClFN2
• Molecular Mass: 310.8372632
• Monoisotopic Mass: 310.16120468
• SMILES: c1(c(c(Cl)ccc1)F)CN1CCC(CN2CCCC2)CC1
• Canonical SMILES: Fc1c(cccc1Cl)CN1CCC(CC1)CN1CCCC1
• InChI: InChI=1S/C17H24ClFN2/c18-16-5-3-4-15(17(16)19)13-21-10-6-14(7-11-21)12-20-8-1-2-9-20/h3-5,14H,1-2,6-13H2
• InChIKey: NTQJPSOWWGMTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine
• Synonyms: 1-(3-chloro-2-fluorobenzyl)-4-(pyrrolidin-1-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4991555
• LogD (pH = 7.4): 0.4523954
• Log P: 3.5545936
• Molar Refractivity: 87.432 cm^3
• Polarizability: 33.71808 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.82
• LOG S: -3.72
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4