2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 640805
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(n(ccn1)CCOC)C1CCN(CC(=O)NCC2OCCC2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)CC(=O)NCC1CCCO1
• InChI: InChI=1S/C18H30N4O3/c1-24-12-10-22-9-6-19-18(22)15-4-7-21(8-5-15)14-17(23)20-13-16-3-2-11-25-16/h6,9,15-16H,2-5,7-8,10-14H2,1H3,(H,20,23)
• InChIKey: KOGQRVCCRZEHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.343591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.563479
• LogD (pH = 7.4): -0.3612713
• Log P: -0.045527305
• 摩尔折射率: 96.1782 cm^3
• 极化性: 37.293236 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.95
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8