N-[2-(4-fluorophenyl)ethyl]-2-(morpholin-3-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 774588
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(CC1NCCOC1)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)CC1NCCOC1)Cc1cccnc1
• InChI: InChI=1S/C20H24FN3O2/c21-18-5-3-16(4-6-18)7-10-24(14-17-2-1-8-22-13-17)20(25)12-19-15-26-11-9-23-19/h1-6,8,13,19,23H,7,9-12,14-15H2
• InChIKey: SVGFSSDGAQPIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-(morpholin-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-(morpholin-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-morpholin-3-yl-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6944653
• LogD (pH = 7.4): 1.0933119
• Log P: 1.6664307
• 摩尔折射率: 97.8774 cm^3
• 极化性: 37.951515 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: 0.71
• LOG S: -1.11
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7