N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 865124
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)CN1C(=O)CCCC1
• Canonical SMILES: COCC(N(C(=O)CN1CCCCC1=O)C)c1ccccn1
• InChI: InChI=1S/C16H23N3O3/c1-18(14(12-22-2)13-7-3-5-9-17-13)16(21)11-19-10-6-4-8-15(19)20/h3,5,7,9,14H,4,6,8,10-12H2,1-2H3
• InChIKey: JHITXHTVTPBKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.392897
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.05207276
• LogD (pH = 7.4): -0.039876282
• Log P: -0.039718382
• 摩尔折射率: 82.1781 cm^3
• 极化性: 32.086983 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -1.56
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6