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

• ChemBase编号: 589319
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(C(=O)CN2C(=O)CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCCC1)CN1CCCCC1=O
• InChI: InChI=1S/C20H31N5O2/c26-19-8-4-5-11-24(19)15-20(27)23-12-9-17(10-13-23)25-14-18(21-22-25)16-6-2-1-3-7-16/h14,16-17H,1-13,15H2
• InChIKey: VPMBPWCOZBMJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[4-(4-cyclohexyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 19.477964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3087635
• LogD (pH = 7.4): 1.3087673
• Log P: 1.3087673
• 摩尔折射率: 114.0309 cm^3
• 极化性: 39.588238 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.52
• LOG S: -3.23
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4