2-(4-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 338114
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1(C(CNC(=O)Cc2ccc(F)cc2)c2ccncc2)CCOCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C19H22FN3O2/c20-17-3-1-15(2-4-17)13-19(24)22-14-18(16-5-7-21-8-6-16)23-9-11-25-12-10-23/h1-8,18H,9-14H2,(H,22,24)
• InChIKey: NCNRNXHTFGRHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-(4-fluorophenyl)-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.742343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0879716
• LogD (pH = 7.4): 1.5273603
• Log P: 1.5371413
• 摩尔折射率: 93.5204 cm^3
• 极化性: 36.111988 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.19
• LOG S: -1.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6