3,5-dichloro-4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyridine

• ChemBase ID: 828546
• Molecular Formular: C14H19Cl2N3
• Molecular Mass: 300.22676
• Monoisotopic Mass: 299.09560298
• SMILES: c1(CN2CC(N3CCCCC3)C2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CC(C1)N1CCCCC1)Cl
• InChI: InChI=1S/C14H19Cl2N3/c15-13-6-17-7-14(16)12(13)10-18-8-11(9-18)19-4-2-1-3-5-19/h6-7,11H,1-5,8-10H2
• InChIKey: ASDXSBNUQFHWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3,5-dichloro-4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyridine
• Synonyms: 3,5-dichloro-4-[(3-piperidin-1-ylazetidin-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.09633987
• LogD (pH = 7.4): 1.6722698
• Log P: 2.6623123
• Molar Refractivity: 79.9157 cm^3
• Polarizability: 31.378866 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.06
• LOG S: -2.14
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3