2-(2-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 672423
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CN2CCN(CC2)CC)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H30N6O2/c1-2-21-8-10-22(11-9-21)14-17(26)23-6-3-4-15(12-23)18-20-5-7-24(18)13-16(19)25/h5,7,15H,2-4,6,8-14H2,1H3,(H2,19,25)
• InChIKey: LCHKIUWKTGVRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.69634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1637783
• LogD (pH = 7.4): -1.8085724
• Log P: -1.1625891
• 摩尔折射率: 100.3282 cm^3
• 极化性: 38.79403 Å^3
• 极化表面积: 87.7 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: 1
• Log P: -1.21
• LOG S: -2.12
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 6