dimethyl({1-[4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)phenyl]ethyl})amine

• ChemBase ID: 827345
• Molecular Formular: C18H31N3S
• Molecular Mass: 321.52384
• Monoisotopic Mass: 321.22386901
• SMILES: N1(Cc2ccc(C(N(C)C)C)cc2)CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C18H31N3S/c1-16(19(2)3)18-7-5-17(6-8-18)15-21-11-9-20(10-12-21)13-14-22-4/h5-8,16H,9-15H2,1-4H3
• InChIKey: HUMCUICVSVLAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({1-[4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)phenyl]ethyl})amine
• IUPAC Traditional name: dimethyl({1-[4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)phenyl]ethyl})amine
• Synonyms: N,N-dimethyl-1-[4-({4-[2-(methylthio)ethyl]piperazin-1-yl}methyl)phenyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1272347
• LogD (pH = 7.4): 0.12761281
• Log P: 2.9121032
• Molar Refractivity: 100.7382 cm^3
• Polarizability: 39.389687 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -2.15
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 7