3,5-dichloro-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 360163
• Molecular Formular: C16H17Cl2N3
• Molecular Mass: 322.23228
• Monoisotopic Mass: 321.07995292
• SMILES: N1(Cc2c(Cl)cncc2Cl)C(c2ncccc2)CCCC1
• Canonical SMILES: Clc1cncc(c1CN1CCCCC1c1ccccn1)Cl
• InChI: InChI=1S/C16H17Cl2N3/c17-13-9-19-10-14(18)12(13)11-21-8-4-2-6-16(21)15-5-1-3-7-20-15/h1,3,5,7,9-10,16H,2,4,6,8,11H2
• InChIKey: KFXTZSPWKHBEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3,5-dichloro-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyridine
• Synonyms: 3,5-dichloro-4-{[2-(2-pyridinyl)-1-piperidinyl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.170516
• LogD (pH = 7.4): 3.5479088
• Log P: 3.5556545
• Molar Refractivity: 85.8742 cm^3
• Polarizability: 33.74325 Å^3
• Polar Surface Area: 29.02 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: 2.9
• LOG S: -1.72
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3