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编号: 694960
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6374114
• LogD (pH = 7.4): 2.6374154
• Log P: 2.6374156
• 摩尔折射率: 113.8325 cm^3
• 极化性: 38.34603 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.88
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5