2-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 473278
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCCC2)CC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C18H26N4O3/c1-25-16-13-15(5-6-19-16)18(24)22-11-9-20(10-12-22)14-17(23)21-7-3-2-4-8-21/h5-6,13H,2-4,7-12,14H2,1H3
• InChIKey: IETRJEGTXHVHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: 1-(2-methoxyisonicotinoyl)-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.03244022
• LogD (pH = 7.4): 0.2998186
• Log P: 0.3062306
• 摩尔折射率: 95.4419 cm^3
• 极化性: 36.34777 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.86
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4