4-{1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 658250
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(c2cc(nc(c2)C)C)CCN(CC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C19H32N4O/c1-16-13-18(14-17(2)20-16)22-7-5-21(6-8-22)15-19(3,4)23-9-11-24-12-10-23/h13-14H,5-12,15H2,1-4H3
• InChIKey: ZZYZWDDVTNNPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine
• IUPAC传统名: 4-{1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 4-{2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-1,1-dimethylethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4054163
• LogD (pH = 7.4): -1.3286089
• Log P: 1.470773
• 摩尔折射率: 99.7134 cm^3
• 极化性: 38.485752 Å^3
• 极化表面积: 31.84 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.49
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4