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

• ChemBase编号: 618869
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(C)(C)C)CC1)C(N)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C15H27N5O/c1-14(2,3)13(21)19-8-6-11(7-9-19)20-10-12(17-18-20)15(4,5)16/h10-11H,6-9,16H2,1-5H3
• InChIKey: IEYNDECCDRQLKH-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}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: (1-{1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5365151
• LogD (pH = 7.4): -0.05676042
• Log P: 1.2822374
• 摩尔折射率: 93.9015 cm^3
• 极化性: 32.205826 Å^3
• 极化表面积: 77.04 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: -0.97
• LOG S: -1.82
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3