3-(3,5-dimethylphenyl)-1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 560139
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1nc(cn1CC1CN(C(=O)CCc2cc(cc(c2)C)C)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H28N4O2/c1-15-8-16(2)10-17(9-15)5-6-20(26)23-7-3-4-18(11-23)12-24-13-19(14-25)21-22-24/h8-10,13,18,25H,3-7,11-12,14H2,1-2H3
• InChIKey: AIFYYTJYQVGRKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(3,5-dimethylphenyl)-1-(3-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• 别名: [1-({1-[3-(3,5-dimethylphenyl)propanoyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.39596
• LogD (pH = 7.4): 2.3959613
• Log P: 2.3959613
• 摩尔折射率: 113.4589 cm^3
• 极化性: 38.894466 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: 1.38
• LOG S: -2.97
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6