2-(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 432210
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1nc(cn1CC1CCN(Cc2cc3c(OCCO3)cc2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H26N4O3/c24-8-5-17-14-23(21-20-17)13-15-3-6-22(7-4-15)12-16-1-2-18-19(11-16)26-10-9-25-18/h1-2,11,14-15,24H,3-10,12-13H2
• InChIKey: SRADHRZYVBCNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4610267
• LogD (pH = 7.4): 0.30769196
• Log P: 1.2963774
• 摩尔折射率: 110.1506 cm^3
• 极化性: 38.007835 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.51
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6