1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-(4-fluorophenyl)piperazine

• ChemBase编号: 434162
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O/c20-15-6-8-16(9-7-15)23-10-12-24(13-11-23)19(26)18-14-25(22-21-18)17-4-2-1-3-5-17/h6-9,14,17H,1-5,10-13H2
• InChIKey: ZGCJPLABLUWIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-4-(4-fluorophenyl)piperazine
• 别名: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3833485
• LogD (pH = 7.4): 3.3842733
• Log P: 3.384285
• 摩尔折射率: 109.5974 cm^3
• 极化性: 36.416805 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -5.88
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3