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

• ChemBase编号: 546616
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1n(cc(n1)CN1CC(=O)NCC1)C1CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)C1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C19H28N6O2/c26-18-14-23(11-8-20-18)12-16-13-25(22-21-16)17-6-9-24(10-7-17)19(27)15-4-2-1-3-5-15/h1-2,13,15,17H,3-12,14H2,(H,20,26)
• InChIKey: UYHOMQJALJZUJC-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]-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]-1,2,3-triazol-4-yl}methyl)piperazin-2-one
• 别名: 4-({1-[1-(cyclohex-3-en-1-ylcarbonyl)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): -0.2522668
• LogD (pH = 7.4): -0.22873724
• Log P: -0.22842847
• 摩尔折射率: 114.2145 cm^3
• 极化性: 39.1086 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.43
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4