2,2-diethyl-4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]morpholine

• ChemBase编号: 357520
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: c1(S(=O)(=O)C)c(nc(N2CC(OCC2)(CC)CC)nc1)C1CNCCC1
• Canonical SMILES: CCC1(CC)OCCN(C1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C18H30N4O3S/c1-4-18(5-2)13-22(9-10-25-18)17-20-12-15(26(3,23)24)16(21-17)14-7-6-8-19-11-14/h12,14,19H,4-11,13H2,1-3H3
• InChIKey: SMOSSRUZPIPIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diethyl-4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 2,2-diethyl-4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]morpholine
• 别名: 2,2-diethyl-4-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]morpholine

理论计算性质

JChem

• Acid pKa: 19.603971
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5427264
• LogD (pH = 7.4): -0.28669208
• Log P: 1.5914254
• 摩尔折射率: 103.1491 cm^3
• 极化性: 40.314346 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.47
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5