N-ethyl-2-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]acetamide

• ChemBase编号: 499917
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: n1c([nH]cc1)CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C12H21N5O/c1-2-13-12(18)10-17-7-5-16(6-8-17)9-11-14-3-4-15-11/h3-4H,2,5-10H2,1H3,(H,13,18)(H,14,15)
• InChIKey: DLONDAKYPOKXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-[4-(1H-imidazol-2-ylmethyl)-1-piperazinyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -1.95

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.61781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7240598
• LogD (pH = 7.4): -1.1161944
• Log P: -1.0320166
• 摩尔折射率: 70.4847 cm^3
• 极化性: 27.252848 Å^3
• 极化表面积: 64.26 Å^2