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

• ChemBase编号: 684455
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: n1(c(ncc1)C1CCN(C(=O)COCC2OCCC2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C17H26N4O4/c18-15(22)10-21-8-5-19-17(21)13-3-6-20(7-4-13)16(23)12-24-11-14-2-1-9-25-14/h5,8,13-14H,1-4,6-7,9-12H2,(H2,18,22)
• InChIKey: LCHMKRUMKPATCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(oxolan-2-ylmethoxy)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(oxolan-2-ylmethoxy)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(tetrahydro-2-furanylmethoxy)acetyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8130493
• LogD (pH = 7.4): -1.1955748
• Log P: -1.169455
• 摩尔折射率: 90.9626 cm^3
• 极化性: 35.3475 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.85
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 7