3,3-dimethyl-1-[(6-methylpyridin-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 749205
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C1(C(CN(Cc2nc(ccc2)C)CC1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: Cc1cccc(n1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H31N3O2/c1-16-5-4-6-17(20-16)13-22-8-7-19(23,18(2,3)14-22)15-21-9-11-24-12-10-21/h4-6,23H,7-15H2,1-3H3
• InChIKey: YZTYDSDGXICFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(6-methylpyridin-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-1-[(6-methylpyridin-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 3,3-dimethyl-1-[(6-methylpyridin-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2901156
• LogD (pH = 7.4): -0.06636244
• Log P: 0.9234597
• 摩尔折射率: 95.9799 cm^3
• 极化性: 38.039806 Å^3
• 极化表面积: 48.83 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: 0.94
• LOG S: -0.13
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4