2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine

• ChemBase ID: 549085
• Molecular Formular: C17H16ClF3N2O
• Molecular Mass: 356.7699496
• Monoisotopic Mass: 356.09032548
• SMILES: C(c1cc(Oc2c(cc(CN3CCCC3)cc2)Cl)ncc1)(F)(F)F
• Canonical SMILES: Clc1cc(ccc1Oc1nccc(c1)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C17H16ClF3N2O/c18-14-9-12(11-23-7-1-2-8-23)3-4-15(14)24-16-10-13(5-6-22-16)17(19,20)21/h3-6,9-10H,1-2,7-8,11H2
• InChIKey: VDIGBGRUKZANSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine
• Synonyms: 2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.298586
• LogD (pH = 7.4): 4.0504804
• Log P: 4.6794057
• Molar Refractivity: 87.3176 cm^3
• Polarizability: 32.726177 Å^3
• Polar Surface Area: 25.36 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: 2.73
• LOG S: -3.12
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4