2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 573815
• Molecular Formular: C21H33N5OS
• Molecular Mass: 403.58462
• Monoisotopic Mass: 403.2405817
• SMILES: c12c(nsn1)ccc(c2)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H33N5OS/c1-16(2)25-8-5-18(6-9-25)26-11-10-24(15-19(26)7-12-27)14-17-3-4-20-21(13-17)23-28-22-20/h3-4,13,16,18-19,27H,5-12,14-15H2,1-2H3
• InChIKey: OKRKSQRVMYZLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0690846
• LogD (pH = 7.4): -0.26307002
• Log P: 2.135205
• Molar Refractivity: 116.5796 cm^3
• Polarizability: 46.159252 Å^3
• Polar Surface Area: 55.73 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: 2.73
• LOG S: -0.93
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5