4-{2,2-dimethyl-3-[4-(pyridin-3-yl)piperazin-1-yl]propyl}morpholine

• ChemBase编号: 783783
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(c2cnccc2)CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCN(CC1)c1cccnc1)C
• InChI: InChI=1S/C18H30N4O/c1-18(2,16-21-10-12-23-13-11-21)15-20-6-8-22(9-7-20)17-4-3-5-19-14-17/h3-5,14H,6-13,15-16H2,1-2H3
• InChIKey: NPJVALCFDADNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,2-dimethyl-3-[4-(pyridin-3-yl)piperazin-1-yl]propyl}morpholine
• IUPAC传统名: 4-{2,2-dimethyl-3-[4-(pyridin-3-yl)piperazin-1-yl]propyl}morpholine
• 别名: 4-[2,2-dimethyl-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.036288
• LogD (pH = 7.4): 0.45037052
• Log P: 1.5425158
• 摩尔折射率: 95.0981 cm^3
• 极化性: 36.801464 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.72
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5