1-(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(2-methylphenyl)propan-1-one

• ChemBase编号: 849762
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nnn(c1)CC1CCN(C(=O)CCc2c(C)cccc2)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(O)C)CCc1ccccc1C
• InChI: InChI=1S/C20H28N4O2/c1-15-5-3-4-6-18(15)7-8-20(26)23-11-9-17(10-12-23)13-24-14-19(16(2)25)21-22-24/h3-6,14,16-17,25H,7-13H2,1-2H3
• InChIKey: YEQISPWMQCOMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-(4-{[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(2-methylphenyl)propan-1-one
• 别名: 1-[1-({1-[3-(2-methylphenyl)propanoyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4097464
• LogD (pH = 7.4): 2.4097474
• Log P: 2.4097476
• 摩尔折射率: 113.0104 cm^3
• 极化性: 38.89175 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.28
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6