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

• ChemBase ID: 570590
• Molecular Formular: C16H20Cl2N4
• Molecular Mass: 339.2628
• Monoisotopic Mass: 338.10650202
• SMILES: c1(CN2C(CCn3nccc3)CCCC2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCCCC1CCn1cccn1)Cl
• InChI: InChI=1S/C16H20Cl2N4/c17-15-10-19-11-16(18)14(15)12-21-7-2-1-4-13(21)5-9-22-8-3-6-20-22/h3,6,8,10-11,13H,1-2,4-5,7,9,12H2
• InChIKey: GGQKXUHQXMKCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2063583
• LogD (pH = 7.4): 2.8019679
• Log P: 3.1047335
• Molar Refractivity: 101.7234 cm^3
• Polarizability: 35.069813 Å^3
• Polar Surface Area: 33.95 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: 3.16
• LOG S: -3.37
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5