1-(3,5-dimethylphenyl)-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one

• ChemBase编号: 338597
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C22H30N6O2/c1-17-12-18(2)14-19(13-17)28-11-9-26(16-21(28)29)22(30)20-15-27(24-23-20)10-8-25-6-4-3-5-7-25/h12-15H,3-11,16H2,1-2H3
• InChIKey: QNALWKYXGYGPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.289415
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.73763233
• LogD (pH = 7.4): 0.9969979
• Log P: 2.2047524
• 摩尔折射率: 127.5705 cm^3
• 极化性: 43.685 Å^3
• 极化表面积: 74.57 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: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.38
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5