4-{1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 350133
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(c2nnc(cc2)C)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C16H26N4O/c1-13-3-4-16(18-17-13)20-7-5-15(6-8-20)14(2)19-9-11-21-12-10-19/h3-4,14-15H,5-12H2,1-2H3
• InChIKey: BBELKPBFZQCZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-{1-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.475302
• LogD (pH = 7.4): 0.3206052
• Log P: 1.2951565
• 摩尔折射率: 86.8604 cm^3
• 极化性: 32.4648 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.03
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3