1-(4-{4-[(4-ethylpiperazin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-3,3-dimethylbutan-1-one

• ChemBase编号: 769040
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: n1n(cc(n1)CN1CCN(CC1)CC)C1CCN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: CCN1CCN(CC1)Cc1nnn(c1)C1CCN(CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C20H36N6O/c1-5-23-10-12-24(13-11-23)15-17-16-26(22-21-17)18-6-8-25(9-7-18)19(27)14-20(2,3)4/h16,18H,5-15H2,1-4H3
• InChIKey: ZGHCOSWDTVIJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(4-ethylpiperazin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-(4-{4-[(4-ethylpiperazin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)-3,3-dimethylbutan-1-one
• 别名: 1-({1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3037567
• LogD (pH = 7.4): 0.4668308
• Log P: 1.2328974
• 摩尔折射率: 120.1115 cm^3
• 极化性: 42.20829 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6