4-[(1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 576969
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: n1n(cc(n1)CN1CC(=O)NCC1)C1CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)C1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C18H24N6O2S/c25-17-12-22(7-4-19-17)10-15-11-24(21-20-15)16-1-5-23(6-2-16)18(26)9-14-3-8-27-13-14/h3,8,11,13,16H,1-2,4-7,9-10,12H2,(H,19,25)
• InChIKey: JSNSOQDTAHXZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• 别名: 4-({1-[1-(3-thienylacetyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.706937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3890643
• LogD (pH = 7.4): -0.365536
• Log P: -0.36522725
• 摩尔折射率: 113.7234 cm^3
• 极化性: 39.152706 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.81
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5