1-[3-({4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-2,4,6-trimethylphenyl]ethan-1-one

• ChemBase编号: 392348
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1nc(cn1C1CCN(Cc2c(c(c(cc2C)C)C(=O)C)C)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)Cc1c(C)cc(c(c1C)C(=O)C)C)O
• InChI: InChI=1S/C21H30N4O2/c1-13-10-14(2)21(17(5)27)15(3)19(13)11-24-8-6-18(7-9-24)25-12-20(16(4)26)22-23-25/h10,12,16,18,26H,6-9,11H2,1-5H3
• InChIKey: NZGZECOTXOBJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-2,4,6-trimethylphenyl]ethan-1-one
• IUPAC传统名: 1-[3-({4-[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-2,4,6-trimethylphenyl]ethanone
• 别名: 1-[3-({4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)-2,4,6-trimethylphenyl]ethanone

理论计算性质

JChem

• Acid pKa: 13.815596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22868122
• LogD (pH = 7.4): 1.9982892
• Log P: 2.7523074
• 摩尔折射率: 119.6961 cm^3
• 极化性: 40.94399 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.11
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5