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

• ChemBase编号: 437332
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1nc(cn1CC1CN(Cc2cc3c(OCCO3)cc2)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H24N4O3/c23-13-16-12-22(20-19-16)11-15-2-1-5-21(10-15)9-14-3-4-17-18(8-14)25-7-6-24-17/h3-4,8,12,15,23H,1-2,5-7,9-11,13H2
• InChIKey: DWADKDJQZOMIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7113976
• LogD (pH = 7.4): 0.050857037
• Log P: 1.1009214
• 摩尔折射率: 105.3524 cm^3
• 极化性: 36.24294 Å^3
• 极化表面积: 72.64 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.4
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5