1-{1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase ID: 654231
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(C(=O)c2cc3c(scc3)cc2)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)ccs2)O
• InChI: InChI=1S/C19H22N4O2S/c1-13(24)10-16-12-23(21-20-16)17-4-7-22(8-5-17)19(25)15-2-3-18-14(11-15)6-9-26-18/h2-3,6,9,11-13,17,24H,4-5,7-8,10H2,1H3
• InChIKey: JTRDKSWVBAGXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 1-{1-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 1-{1-[1-(1-benzothien-5-ylcarbonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9718356
• LogD (pH = 7.4): 1.9718395
• Log P: 1.9718397
• Molar Refractivity: 112.4632 cm^3
• Polarizability: 39.400387 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.39
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4