1-(adamantan-1-yl)-4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 345294
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H33N5O/c31-24(23-18-30(27-26-23)7-6-19-4-2-1-3-5-19)28-8-10-29(11-9-28)25-15-20-12-21(16-25)14-22(13-20)17-25/h1-5,18,20-22H,6-17H2
• InChIKey: ZBDVASOPTLCDBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7371044
• LogD (pH = 7.4): 2.478263
• Log P: 3.655733
• 摩尔折射率: 132.8527 cm^3
• 极化性: 46.615574 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.01
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5