4-{2-methyl-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]propan-2-yl}morpholine

• ChemBase编号: 855654
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1c(C2CCN(CC(N3CCOCC3)(C)C)CC2)ccnc1C
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC(CC1)c1ccnc(n1)C)C
• InChI: InChI=1S/C18H30N4O/c1-15-19-7-4-17(20-15)16-5-8-21(9-6-16)14-18(2,3)22-10-12-23-13-11-22/h4,7,16H,5-6,8-14H2,1-3H3
• InChIKey: DIZYALWZUMMXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]propan-2-yl}morpholine
• IUPAC传统名: 4-{2-methyl-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]propan-2-yl}morpholine
• 别名: 4-{1,1-dimethyl-2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0595896
• LogD (pH = 7.4): -0.57173085
• Log P: 1.4533471
• 摩尔折射率: 93.8151 cm^3
• 极化性: 36.45403 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.03
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4