2-(3,4-dimethylphenoxy)-1-{4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 571952
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1n(cc(n1)CCO)C1CCN(C(=O)COc2cc(c(cc2)C)C)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N4O3/c1-14-3-4-18(11-15(14)2)26-13-19(25)22-8-5-17(6-9-22)23-12-16(7-10-24)20-21-23/h3-4,11-12,17,24H,5-10,13H2,1-2H3
• InChIKey: VMESDOWKYVOYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenoxy)-1-{4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,4-dimethylphenoxy)-1-{4-[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 2-(1-{1-[(3,4-dimethylphenoxy)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.488067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3688078
• LogD (pH = 7.4): 1.3688116
• Log P: 1.3688117
• 摩尔折射率: 110.0783 cm^3
• 极化性: 37.678543 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.31
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6