1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 766984
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(N2CC(C(CC2)(CN2CCOCC2)O)(C)C)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC(C(C1)(C)C)(O)CN1CCOCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-6-17-15(2)21-16(3)22-18(17)24-8-7-20(25,19(4,5)13-24)14-23-9-11-26-12-10-23/h25H,6-14H2,1-5H3
• InChIKey: BDFCWOCTTPCWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3062454
• LogD (pH = 7.4): 1.6104153
• Log P: 2.3753572
• 摩尔折射率: 105.7893 cm^3
• 极化性: 40.28948 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.37
• LOG S: -2.86
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4