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

• ChemBase编号: 624658
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1n(cc(n1)CN1CC(=O)NCC1)C1CCN(C(=O)CC2=CCCCC2)CC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C20H30N6O2/c27-19-15-24(11-8-21-19)13-17-14-26(23-22-17)18-6-9-25(10-7-18)20(28)12-16-4-2-1-3-5-16/h4,14,18H,1-3,5-13,15H2,(H,21,27)
• InChIKey: PECWOCDOUPPJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• 别名: 4-({1-[1-(cyclohex-1-en-1-ylacetyl)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): -0.107322365
• LogD (pH = 7.4): -0.08379356
• Log P: -0.083484806
• 摩尔折射率: 118.523 cm^3
• 极化性: 40.94436 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: -0.11
• LOG S: -3.23
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5