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

• ChemBase编号: 657946
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CCOCC2)CC1)C(N)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(N)(C)C)CC1CCOCC1
• InChI: InChI=1S/C17H29N5O2/c1-17(2,18)15-12-22(20-19-15)14-3-7-21(8-4-14)16(23)11-13-5-9-24-10-6-13/h12-14H,3-11,18H2,1-2H3
• InChIKey: UGTHIKCMTAOFHL-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-(oxan-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(oxan-4-yl)ethanone
• 别名: (1-methyl-1-{1-[1-(tetrahydro-2H-pyran-4-ylacetyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7264442
• LogD (pH = 7.4): -1.2466896
• Log P: 0.09230823
• 摩尔折射率: 103.5249 cm^3
• 极化性: 35.86803 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: -1.96
• LOG S: -1.28
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 4