3-(methylsulfanyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 747358
• Molecular Formular: C19H29N3OS
• Molecular Mass: 347.51806
• Monoisotopic Mass: 347.20313356
• SMILES: N1(C(=O)CCSC)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H29N3OS/c1-24-15-9-19(23)22-10-5-8-18(16-22)21-13-11-20(12-14-21)17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
• InChIKey: RUBMQVVLEOBQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(methylsulfanyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-{1-[3-(methylthio)propanoyl]-3-piperidinyl}-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.1194 cm^3
• Polarizability: 39.751312 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45849192
• LogD (pH = 7.4): 2.179913
• Log P: 2.697656

供应商提供(Chembridge)

• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 2.25
• LOG S: -2.93