1-phenyl-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-2-one

• ChemBase编号: 642723
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C19H24N6O2/c26-18-14-23(9-10-25(18)16-6-2-1-3-7-16)19(27)17-13-24(22-21-17)12-15-5-4-8-20-11-15/h1-3,6-7,13,15,20H,4-5,8-12,14H2
• InChIKey: OIXXHYVWAFLXRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.776222
• LogD (pH = 7.4): -2.3054163
• Log P: 0.4548148
• 摩尔折射率: 112.2026 cm^3
• 极化性: 38.326912 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: 1.11
• LOG S: -2.83
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4