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

• ChemBase ID: 415873
• Molecular Formular: C18H21Cl2N3O
• Molecular Mass: 366.28484
• Monoisotopic Mass: 365.10616767
• SMILES: c1(CN2CCN(CC2)CCOc2ccccc2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCN(CC1)CCOc1ccccc1)Cl
• InChI: InChI=1S/C18H21Cl2N3O/c19-17-12-21-13-18(20)16(17)14-23-8-6-22(7-9-23)10-11-24-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2
• InChIKey: PAIQYPAAQNLJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3998922
• LogD (pH = 7.4): 3.0393095
• Log P: 3.3962288
• Molar Refractivity: 98.6557 cm^3
• Polarizability: 38.690407 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -3.38
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6