1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-5-methylhexan-1-one

• ChemBase编号: 450731
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCCC(C)C)CC1)C(N)(C)C
• Canonical SMILES: CC(CCCC(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C17H31N5O/c1-13(2)6-5-7-16(23)21-10-8-14(9-11-21)22-12-15(19-20-22)17(3,4)18/h12-14H,5-11,18H2,1-4H3
• InChIKey: XCNCHAHOYGNJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-5-methylhexan-1-one
• IUPAC传统名: 1-{4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-5-methylhexan-1-one
• 别名: (1-methyl-1-{1-[1-(5-methylhexanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethyl)amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.4649641
• Log P: 1.8039619
• 摩尔折射率: 103.1776 cm^3
• 极化性: 35.885155 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.01479

Provided by Chembridge

• Log P: 0.3
• LOG S: -3.11
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1