4-{2-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]ethyl}morpholine

• ChemBase编号: 505316
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: O=C(c1cc(C)nc(c1)C)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c1-15-13-17(14-16(2)19-15)18(23)22-7-5-20(6-8-22)3-4-21-9-11-24-12-10-21/h13-14H,3-12H2,1-2H3
• InChIKey: ZNRHIFDLEPQTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]ethyl}morpholine
• 别名: 4-{2-[4-(2,6-dimethylisonicotinoyl)piperazin-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0267262
• LogD (pH = 7.4): -0.35095233
• Log P: -0.0364302
• 摩尔折射率: 95.0996 cm^3
• 极化性: 36.498856 Å^3
• 极化表面积: 48.91 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: -0.23
• LOG S: -2.74
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4