3-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase ID: 376346
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(CC3)C)CCC2)sc2c(c1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C22H29N3O2S/c1-23-11-13-24(14-12-23)21(26)9-8-17-5-4-10-25(16-17)22(27)20-15-18-6-2-3-7-19(18)28-20/h2-3,6-7,15,17H,4-5,8-14,16H2,1H3
• InChIKey: XJQAZFHAEVARRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• Synonyms: 1-{3-[1-(1-benzothien-2-ylcarbonyl)-3-piperidinyl]propanoyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98646057
• LogD (pH = 7.4): 2.3886456
• Log P: 2.551466
• Molar Refractivity: 113.2007 cm^3
• Polarizability: 44.56096 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -2.28
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4