2-(2-{1-[(3E)-4-methylhex-3-en-1-yl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 753047
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1(c(ncc1)C1CCN(CC1)CC/C=C(/CC)\C)CC(=O)N
• Canonical SMILES: CC/C(=C/CCN1CCC(CC1)c1nccn1CC(=O)N)/C
• InChI: InChI=1S/C17H28N4O/c1-3-14(2)5-4-9-20-10-6-15(7-11-20)17-19-8-12-21(17)13-16(18)22/h5,8,12,15H,3-4,6-7,9-11,13H2,1-2H3,(H2,18,22)/b14-5+
• InChIKey: SRZMUDVANDYDQA-LHHJGKSTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(3E)-4-methylhex-3-en-1-yl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[(3E)-4-methylhex-3-en-1-yl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(3E)-4-methyl-3-hexen-1-yl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.882947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5443
• LogD (pH = 7.4): -0.4763949
• Log P: 1.453659
• 摩尔折射率: 90.4575 cm^3
• 极化性: 34.608795 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.57
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7