{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase ID: 473086
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2cc3c(nsn3)cc2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H18N6OS/c22-10-12-9-21(19-16-12)13-3-5-20(6-4-13)8-11-1-2-14-15(7-11)18-23-17-14/h1-2,7,9,13,22H,3-6,8,10H2
• InChIKey: XIASFWWXAZZEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC Traditional name: {1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• Synonyms: {1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902028
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9866501
• LogD (pH = 7.4): 0.7285591
• Log P: 1.2292604
• Molar Refractivity: 100.1582 cm^3
• Polarizability: 34.54932 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.11
• LOG S: -2.01
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4