3-butyl-4-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-1-methylpiperazin-2-one

• ChemBase编号: 693392
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)nnn(c1)CCC1CCCCC1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-3-4-10-18-20(27)23(2)13-14-25(18)19(26)17-15-24(22-21-17)12-11-16-8-6-5-7-9-16/h15-16,18H,3-14H2,1-2H3
• InChIKey: PXUINJOWEWYWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.086739
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1122627
• LogD (pH = 7.4): 3.1122627
• Log P: 3.1122627
• 摩尔折射率: 116.1923 cm^3
• 极化性: 40.1044 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.62
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7