dimethyl[1-(3-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)ethyl]amine

• ChemBase ID: 718368
• Molecular Formular: C20H33N3S
• Molecular Mass: 347.56112
• Monoisotopic Mass: 347.23951907
• SMILES: N1(C2CCSCC2)CCN(Cc2cc(C(N(C)C)C)ccc2)CC1
• Canonical SMILES: CN(C(c1cccc(c1)CN1CCN(CC1)C1CCSCC1)C)C
• InChI: InChI=1S/C20H33N3S/c1-17(21(2)3)19-6-4-5-18(15-19)16-22-9-11-23(12-10-22)20-7-13-24-14-8-20/h4-6,15,17,20H,7-14,16H2,1-3H3
• InChIKey: HXBXPLHOAXLRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[1-(3-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)ethyl]amine
• IUPAC Traditional name: dimethyl[1-(3-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)ethyl]amine
• Synonyms: N,N-dimethyl-1-(3-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.5007408
• LogD (pH = 7.4): -0.40144083
• Log P: 2.9723942
• Molar Refractivity: 108.0654 cm^3
• Polarizability: 42.343044 Å^3
• Polar Surface Area: 9.72 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: 2.12
• LOG S: -2.54
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5