N-(1,3-benzothiazol-6-yl)-4-benzyl-2-(hydroxymethyl)piperazine-1-carboxamide

• ChemBase ID: 515237
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: C(=O)(N1C(CN(CC1)Cc1ccccc1)CO)Nc1cc2scnc2cc1
• Canonical SMILES: OCC1CN(CCN1C(=O)Nc1ccc2c(c1)scn2)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c25-13-17-12-23(11-15-4-2-1-3-5-15)8-9-24(17)20(26)22-16-6-7-18-19(10-16)27-14-21-18/h1-7,10,14,17,25H,8-9,11-13H2,(H,22,26)
• InChIKey: MYZVKJPWNNQWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-6-yl)-4-benzyl-2-(hydroxymethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-6-yl)-4-benzyl-2-(hydroxymethyl)piperazine-1-carboxamide
• Synonyms: N-1,3-benzothiazol-6-yl-4-benzyl-2-(hydroxymethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.948584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9490321
• LogD (pH = 7.4): 2.2755704
• Log P: 2.4062464
• Molar Refractivity: 107.087 cm^3
• Polarizability: 41.850746 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -3.18
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4