1-(2,6-dimethoxypyridine-3-carbonyl)-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 486941
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C16H25N3O4/c1-18(2)10-16(21)8-5-9-19(11-16)15(20)12-6-7-13(22-3)17-14(12)23-4/h6-7,21H,5,8-11H2,1-4H3
• InChIKey: MGUHCTQTXDTDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyridine-3-carbonyl)-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-(2,6-dimethoxypyridine-3-carbonyl)-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022664
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5520244
• LogD (pH = 7.4): -0.9550362
• Log P: 0.6450141
• 摩尔折射率: 87.7385 cm^3
• 极化性: 33.500813 Å^3
• 极化表面积: 75.13 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: 0.83
• LOG S: -2.27
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5