3-chloro-6-[2-(piperidin-1-ylmethyl)phenoxy]pyridazine

• ChemBase ID: 617843
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: n1nc(Cl)ccc1Oc1c(CN2CCCCC2)cccc1
• Canonical SMILES: Clc1ccc(nn1)Oc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C16H18ClN3O/c17-15-8-9-16(19-18-15)21-14-7-3-2-6-13(14)12-20-10-4-1-5-11-20/h2-3,6-9H,1,4-5,10-12H2
• InChIKey: FZYRJENBSSUMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[2-(piperidin-1-ylmethyl)phenoxy]pyridazine
• IUPAC Traditional name: 3-chloro-6-[2-(piperidin-1-ylmethyl)phenoxy]pyridazine
• Synonyms: 3-chloro-6-[2-(piperidin-1-ylmethyl)phenoxy]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78618866
• LogD (pH = 7.4): 2.5588791
• Log P: 3.486533
• Molar Refractivity: 86.8695 cm^3
• Polarizability: 32.660557 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -3.46
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4