(3E)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pent-3-en-1-one

• ChemBase编号: 715227
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)C/C=C/C)CC1
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C17H28N4O/c1-4-5-6-16(22)20-10-7-15(8-11-20)17-18-9-12-21(17)14-13-19(2)3/h4-5,9,12,15H,6-8,10-11,13-14H2,1-3H3/b5-4+
• InChIKey: ZAIVHTSIGBDBOG-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pent-3-en-1-one
• IUPAC传统名: (3E)-1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)pent-3-en-1-one
• 别名: N,N-dimethyl-2-(2-{1-[(3E)-3-pentenoyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3347032
• LogD (pH = 7.4): -0.36976886
• Log P: 1.1614327
• 摩尔折射率: 91.3123 cm^3
• 极化性: 34.606354 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6