2-{5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 595432
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N1CCN(Cc3sccc3)CC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c24-10-9-23-14-20-17-12-15(3-4-18(17)23)19(25)22-7-5-21(6-8-22)13-16-2-1-11-26-16/h1-4,11-12,14,24H,5-10,13H2
• InChIKey: XHBFSYXMOAAYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-(5-{[4-(2-thienylmethyl)piperazin-1-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24552563
• LogD (pH = 7.4): 1.4862022
• Log P: 1.5755446
• Molar Refractivity: 102.5819 cm^3
• Polarizability: 39.9491 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -2.22
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5