2-(4-fluorophenyl)-N-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide

• ChemBase编号: 824141
• 分子式: C16H21FN2O
• 平均质量: 276.3491432
• 单一同位素质量: 276.16379152
• SMILES: N1(CC(=CCC1)CCNC(=O)Cc1ccc(F)cc1)C
• Canonical SMILES: CN1CCC=C(C1)CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O/c1-19-10-2-3-14(12-19)8-9-18-16(20)11-13-4-6-15(17)7-5-13/h3-7H,2,8-12H2,1H3,(H,18,20)
• InChIKey: HDEZMMOJGPTNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)ethyl]acetamide
• 别名: 2-(4-fluorophenyl)-N-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.176989
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3480469
• LogD (pH = 7.4): 0.3060506
• Log P: 1.7747793
• 摩尔折射率: 79.944 cm^3
• 极化性: 30.155636 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.71
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5