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

• ChemBase编号: 516281
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1nc(cn1CC1CN(Cc2cc3c(OCCO3)cc2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H26N4O3/c24-7-5-17-14-23(21-20-17)13-16-2-1-6-22(12-16)11-15-3-4-18-19(10-15)26-9-8-25-18/h3-4,10,14,16,24H,1-2,5-9,11-13H2
• InChIKey: BRHYRTNHFBVJBW-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-3-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-3-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5178542
• LogD (pH = 7.4): 0.23725559
• Log P: 1.3379341
• 摩尔折射率: 110.0518 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: 7