1-[(3,5-dichloropyridin-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine

• ChemBase ID: 574245
• Molecular Formular: C16H18Cl2N4
• Molecular Mass: 337.24692
• Monoisotopic Mass: 336.09085196
• SMILES: c1(CN2CCN(Cc3ncccc3)CC2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCN(CC1)Cc1ccccn1)Cl
• InChI: InChI=1S/C16H18Cl2N4/c17-15-9-19-10-16(18)14(15)12-22-7-5-21(6-8-22)11-13-3-1-2-4-20-13/h1-4,9-10H,5-8,11-12H2
• InChIKey: YWICWKJWXBRLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine
• Synonyms: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2824409
• LogD (pH = 7.4): 2.286909
• Log P: 2.3404517
• Molar Refractivity: 90.037 cm^3
• Polarizability: 35.272213 Å^3
• Polar Surface Area: 32.26 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: 1.17
• LOG S: -0.35
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4