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

• ChemBase编号: 389160
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCc2ccncc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C18H23N5O2/c19-16(24)13-23-11-9-21-18(23)15-2-1-10-22(12-15)17(25)4-3-14-5-7-20-8-6-14/h5-9,11,15H,1-4,10,12-13H2,(H2,19,24)
• InChIKey: HTYRNTJGLLKXQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.686827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9428276
• LogD (pH = 7.4): -0.22314666
• Log P: -0.19677904
• 摩尔折射率: 93.2665 cm^3
• 极化性: 35.955227 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -1.14
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6