3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 358899
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C18H29N3O3/c1-6-15-13(2)10-14(16(22)20(15)5)17(23)21-9-7-8-18(24,12-21)11-19(3)4/h10,24H,6-9,11-12H2,1-5H3
• InChIKey: FLIKKMUSBRDKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-6-ethyl-1,5-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.022663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0430138
• LogD (pH = 7.4): -1.4460276
• Log P: 0.15402271
• 摩尔折射率: 96.6692 cm^3
• 极化性: 36.512 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.05
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4