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

• ChemBase编号: 466805
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)CN2C(=O)CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)CN1CCCCC1=O
• InChI: InChI=1S/C18H29N5O2/c1-18(2,3)15-12-23(20-19-15)14-7-10-21(11-8-14)17(25)13-22-9-5-4-6-16(22)24/h12,14H,4-11,13H2,1-3H3
• InChIKey: PUXGDZUSWLDCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[4-(4-tert-butyl-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): 0.99479806
• LogD (pH = 7.4): 0.9948015
• Log P: 0.9948015
• 摩尔折射率: 106.5311 cm^3
• 极化性: 36.63713 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: 0.73
• LOG S: -2.36
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4