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

• ChemBase编号: 829630
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1nnn(c1)CC1CCCNC1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c22-16-21(18-6-2-1-3-7-18)8-11-26(12-9-21)20(28)19-15-27(25-24-19)14-17-5-4-10-23-13-17/h1-3,6-7,15,17,23H,4-5,8-14H2
• InChIKey: IENLRLVFTQRQQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5601705
• LogD (pH = 7.4): -1.0893648
• Log P: 1.6708663
• 摩尔折射率: 118.651 cm^3
• 极化性: 40.630226 Å^3
• 极化表面积: 86.84 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: 0.05
• LOG S: -3.57
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4