7-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase ID: 381320
• Molecular Formular: C18H22N4S
• Molecular Mass: 326.45908
• Monoisotopic Mass: 326.15651772
• SMILES: n1c(csc1C)CN1CCN(Cc2c3[nH]ccc3ccc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C18H22N4S/c1-14-20-17(13-23-14)12-22-9-7-21(8-10-22)11-16-4-2-3-15-5-6-19-18(15)16/h2-6,13,19H,7-12H2,1H3
• InChIKey: PLPIRDIWNLTFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 7-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• Synonyms: 7-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.126268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21403193
• LogD (pH = 7.4): 1.5604775
• Log P: 2.4483266
• Molar Refractivity: 95.4768 cm^3
• Polarizability: 38.05212 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -1.64
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4