N-[2-(2-fluorophenoxy)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 541651
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1(C(C(=O)NCCOc2c(F)cccc2)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCOc1ccccc1F
• InChI: InChI=1S/C19H22FN3O2/c20-16-7-1-2-8-17(16)25-13-10-22-19(24)18(23-11-3-4-12-23)15-6-5-9-21-14-15/h1-2,5-9,14,18H,3-4,10-13H2,(H,22,24)
• InChIKey: VRPZEQUZJKJUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.323782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3230498
• LogD (pH = 7.4): 1.7950923
• Log P: 1.9961922
• 摩尔折射率: 93.3022 cm^3
• 极化性: 36.098774 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7