2-(1-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 694960
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CCC(Cn2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C19H26N4O2S/c24-10-7-16-13-23(21-20-16)12-14-5-8-22(9-6-14)19(25)18-11-15-3-1-2-4-17(15)26-18/h11,13-14,24H,1-10,12H2
• InChIKey: AOJBSNMPSAPFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 2-(1-{[1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6374114
• LogD (pH = 7.4): 2.6374154
• Log P: 2.6374156
• Molar Refractivity: 113.8325 cm^3
• Polarizability: 38.34603 Å^3
• Polar Surface Area: 71.25 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: 1.11
• LOG S: -2.88
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5