1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyridin-2-yl)piperazine

• ChemBase编号: 618911
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H26N6O/c26-19(17-15-25(22-21-17)14-16-6-2-1-3-7-16)24-12-10-23(11-13-24)18-8-4-5-9-20-18/h4-5,8-9,15-16H,1-3,6-7,10-14H2
• InChIKey: UXYOSMYYUMMXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-4-(pyridin-2-yl)piperazine
• 别名: 1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0663452
• LogD (pH = 7.4): 2.8914452
• Log P: 2.9333808
• 摩尔折射率: 112.2684 cm^3
• 极化性: 37.672962 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.43
• LOG S: -4.54
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4