5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 425092
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(C1CN(C(=O)CC1)CCOC)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H30N4O3/c1-15-12-18(13-16(2)21-15)22-6-8-23(9-7-22)20(26)17-4-5-19(25)24(14-17)10-11-27-3/h12-13,17H,4-11,14H2,1-3H3
• InChIKey: JFFFRHCSXATWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one
• 别名: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1-(2-methoxyethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0673747
• LogD (pH = 7.4): -1.7680447
• Log P: -0.15597089
• 摩尔折射率: 104.0753 cm^3
• 极化性: 39.71173 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.96
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4