4-fluoro-3-methoxy-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 769191
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(c1cc(c(cc1)F)OC)N(CCN1CCC(CC1)C)C
• Canonical SMILES: COc1cc(ccc1F)C(=O)N(CCN1CCC(CC1)C)C
• InChI: InChI=1S/C17H25FN2O2/c1-13-6-8-20(9-7-13)11-10-19(2)17(21)14-4-5-15(18)16(12-14)22-3/h4-5,12-13H,6-11H2,1-3H3
• InChIKey: CBTOYZIRRYDBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-methoxy-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-fluoro-3-methoxy-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
• 别名: 4-fluoro-3-methoxy-N-methyl-N-[2-(4-methyl-1-piperidinyl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47850493
• LogD (pH = 7.4): 1.2693945
• Log P: 2.4122987
• 摩尔折射率: 86.3191 cm^3
• 极化性: 32.7153 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4