N-[(1-methylpyrrolidin-3-yl)methyl]-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 534432
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(CC(CNC(=O)COc2cnccc2)CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)COc1cccnc1
• InChI: InChI=1S/C13H19N3O2/c1-16-6-4-11(9-16)7-15-13(17)10-18-12-3-2-5-14-8-12/h2-3,5,8,11H,4,6-7,9-10H2,1H3,(H,15,17)
• InChIKey: CEXWCKSMBKRSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-(pyridin-3-yloxy)acetamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.931408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7156787
• LogD (pH = 7.4): -2.083428
• Log P: -0.42298618
• 摩尔折射率: 68.7371 cm^3
• 极化性: 26.85053 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.39
• LOG S: -1.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5