3,3-dimethyl-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 531366
• 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)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCC(C(C1)(C)C)(O)CN1CCOCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-5-6-17-13-21-16(2)22-18(17)24-8-7-20(25,19(3,4)14-24)15-23-9-11-26-12-10-23/h13,25H,5-12,14-15H2,1-4H3
• InChIKey: NENMGNFCTJYOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 3,3-dimethyl-1-(2-methyl-5-propylpyrimidin-4-yl)-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): -0.4747566
• LogD (pH = 7.4): 1.9000025
• Log P: 2.5948684
• 摩尔折射率: 105.7988 cm^3
• 极化性: 40.366962 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.45
• LOG S: -2.93
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5