4-({1-[(1-ethylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-3,3-dimethylpiperazin-2-one

• ChemBase编号: 602141
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1nc(cn1CC1CCN(CC1)CC)CN1C(C(=O)NCC1)(C)C
• Canonical SMILES: CCN1CCC(CC1)Cn1nnc(c1)CN1CCNC(=O)C1(C)C
• InChI: InChI=1S/C17H30N6O/c1-4-21-8-5-14(6-9-21)11-23-13-15(19-20-23)12-22-10-7-18-16(24)17(22,2)3/h13-14H,4-12H2,1-3H3,(H,18,24)
• InChIKey: AUUSTHQNPFFGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(1-ethylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-({1-[(1-ethylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methyl)-3,3-dimethylpiperazin-2-one
• 别名: 4-({1-[(1-ethylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-3,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.689758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8163261
• LogD (pH = 7.4): -1.2957333
• Log P: 0.61203545
• 摩尔折射率: 106.3983 cm^3
• 极化性: 36.609386 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.11
• LOG S: -2.58
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5