1-(1-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase ID: 693482
• Molecular Formular: C18H28Cl2N4
• Molecular Mass: 371.34772
• Monoisotopic Mass: 370.16910228
• SMILES: c1(CN2CCC(C(N3CCN(CC3)C)C)CC2)c(Cl)cncc1Cl
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C18H28Cl2N4/c1-14(24-9-7-22(2)8-10-24)15-3-5-23(6-4-15)13-16-17(19)11-21-12-18(16)20/h11-12,14-15H,3-10,13H2,1-2H3
• InChIKey: YSUODSXLKHOZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.009665
• LogD (pH = 7.4): 0.40441602
• Log P: 2.656161
• Molar Refractivity: 102.7914 cm^3
• Polarizability: 40.262646 Å^3
• Polar Surface Area: 22.61 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: 2.24
• LOG S: -2.81
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 4