2-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 487546
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(ccc(c2)C)C)CC1)C(O)(C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-13-5-6-14(2)16(11-13)18(24)22-9-7-15(8-10-22)23-12-17(20-21-23)19(3,4)25/h5-6,11-12,15,25H,7-10H2,1-4H3
• InChIKey: SWXJSOXRRODJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.470599
• LogD (pH = 7.4): 2.4705997
• Log P: 2.4706
• 摩尔折射率: 109.2945 cm^3
• 极化性: 36.84047 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.22
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3