1-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 565492
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nnn(c1)CCC1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C25H34N4O2/c30-24(14-13-20-8-3-1-4-9-20)22-12-7-16-28(18-22)25(31)23-19-29(27-26-23)17-15-21-10-5-2-6-11-21/h1,3-4,8-9,19,21-22H,2,5-7,10-18H2
• InChIKey: SOFLGEHKLUTJQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.691406
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.022523
• LogD (pH = 7.4): 5.022523
• Log P: 5.022523
• 摩尔折射率: 133.3431 cm^3
• 极化性: 46.696648 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.4
• LOG S: -6.17
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8