3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase ID: 842951
• Molecular Formular: C19H25N5O2S
• Molecular Mass: 387.4991
• Monoisotopic Mass: 387.17289607
• SMILES: c1(ncns1)NC(=O)c1cc(CN2CCN(CC3OCCC3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCN(CC1)CC1CCCO1)Nc1ncns1
• InChI: InChI=1S/C19H25N5O2S/c25-18(22-19-20-14-21-27-19)16-4-1-3-15(11-16)12-23-6-8-24(9-7-23)13-17-5-2-10-26-17/h1,3-4,11,14,17H,2,5-10,12-13H2,(H,20,21,22,25)
• InChIKey: RFTCMOZKNIZCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• Synonyms: 3-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl}-N-1,2,4-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.446867
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.19568898
• LogD (pH = 7.4): 1.5726974
• Log P: 2.316285
• Molar Refractivity: 108.934 cm^3
• Polarizability: 40.59184 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.0
• LOG S: -3.33
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6