4-{2,2-dimethyl-3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]propyl}morpholine

• ChemBase编号: 779419
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(ncncc1C)C1CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H32N4O/c1-16-12-20-15-21-18(16)17-4-6-22(7-5-17)13-19(2,3)14-23-8-10-24-11-9-23/h12,15,17H,4-11,13-14H2,1-3H3
• InChIKey: UAMPZKLJIRBBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,2-dimethyl-3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]propyl}morpholine
• IUPAC传统名: 4-{2,2-dimethyl-3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]propyl}morpholine
• 别名: 4-{2,2-dimethyl-3-[4-(5-methylpyrimidin-4-yl)piperidin-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): -1.9733136
• LogD (pH = 7.4): 0.08503533
• Log P: 2.0129318
• 摩尔折射率: 98.7996 cm^3
• 极化性: 38.297375 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.46
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5