1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 723526
• 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)Cc2ccc(cc2)C)CC1)C(O)(C)C
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-4-6-15(7-5-14)12-18(24)22-10-8-16(9-11-22)23-13-17(20-21-23)19(2,3)25/h4-7,13,16,25H,8-12H2,1-3H3
• InChIKey: AEHQBBGQZHJSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(4-methylphenyl)ethanone
• 别名: 2-(1-{1-[(4-methylphenyl)acetyl]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): 1.9373431
• LogD (pH = 7.4): 1.9373437
• Log P: 1.937344
• 摩尔折射率: 108.3047 cm^3
• 极化性: 37.12972 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.44
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4