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

• ChemBase编号: 526565
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CO)CCC2)scc2c1CCCC2
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H24N4O2S/c23-11-15-10-22(20-19-15)9-13-4-3-7-21(8-13)18(24)17-16-6-2-1-5-14(16)12-25-17/h10,12-13,23H,1-9,11H2
• InChIKey: ZQWOEIGZSKZROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.309519
• LogD (pH = 7.4): 2.30952
• Log P: 2.30952
• 摩尔折射率: 109.0962 cm^3
• 极化性: 36.65754 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.58
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4