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

• ChemBase编号: 740873
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CC=CCC2)CC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C20H30N6O2/c27-19-15-24(11-8-21-19)13-18-14-26(23-22-18)12-16-6-9-25(10-7-16)20(28)17-4-2-1-3-5-17/h1-2,14,16-17H,3-13,15H2,(H,21,27)
• InChIKey: SVLUCSGLTZMZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• 别名: 4-[(1-{[1-(cyclohex-3-en-1-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.612309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20281328
• LogD (pH = 7.4): 0.23178953
• Log P: 0.23217228
• 摩尔折射率: 119.0325 cm^3
• 极化性: 40.866444 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: -0.31
• LOG S: -3.06
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5