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

• ChemBase编号: 336085
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1nc(cn1CC1CCN(C(=O)CCc2cc(c(cc2)C)C)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-3-4-17(11-16(15)2)5-6-20(26)23-9-7-18(8-10-23)12-24-13-19(14-25)21-22-24/h3-4,11,13,18,25H,5-10,12,14H2,1-2H3
• InChIKey: RMTCPZHMOKZMFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3544035
• LogD (pH = 7.4): 2.3544044
• Log P: 2.3544047
• 摩尔折射率: 113.5577 cm^3
• 极化性: 38.815178 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: 0.75
• LOG S: -2.44
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6