2-(1-{[1-(1-ethyl-3-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 576542
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(nnn(c1)CC1CCN(C(=O)C2(CN(CCC2)CC)C)CC1)C(O)(C)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCC(CC1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C20H35N5O2/c1-5-23-10-6-9-20(4,15-23)18(26)24-11-7-16(8-12-24)13-25-14-17(21-22-25)19(2,3)27/h14,16,27H,5-13,15H2,1-4H3
• InChIKey: PEIOEVFYXFWURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(1-ethyl-3-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{[1-(1-ethyl-3-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-[1-({1-[(1-ethyl-3-methylpiperidin-3-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.692966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8039558
• LogD (pH = 7.4): -0.6033521
• Log P: 1.6055391
• 摩尔折射率: 118.1815 cm^3
• 极化性: 41.229393 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.68
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5