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

• ChemBase编号: 342785
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(c2c(cncc2)C)CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H32N4O/c1-17-14-20-5-4-18(17)23-8-6-21(7-9-23)15-19(2,3)16-22-10-12-24-13-11-22/h4-5,14H,6-13,15-16H2,1-3H3
• InChIKey: YUQVKRPUPLMJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,2-dimethyl-3-[4-(3-methylpyridin-4-yl)piperazin-1-yl]propyl}morpholine
• IUPAC传统名: 4-{2,2-dimethyl-3-[4-(3-methylpyridin-4-yl)piperazin-1-yl]propyl}morpholine
• 别名: 4-{2,2-dimethyl-3-[4-(3-methylpyridin-4-yl)piperazin-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): -2.047499
• LogD (pH = 7.4): 0.30058813
• Log P: 2.055937
• 摩尔折射率: 100.1393 cm^3
• 极化性: 38.563164 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: 1.95
• LOG S: -2.28
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5