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

• ChemBase编号: 452180
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C1(=CCCN(C1)CCO)CN(C(=O)C)CCc1ccc(F)cc1
• Canonical SMILES: OCCN1CCC=C(C1)CN(C(=O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O2/c1-15(23)21(10-8-16-4-6-18(19)7-5-16)14-17-3-2-9-20(13-17)11-12-22/h3-7,22H,2,8-14H2,1H3
• InChIKey: VTCGRACKVSQJRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.344298
• LogD (pH = 7.4): 0.42668602
• Log P: 1.1984867
• 摩尔折射率: 91.0237 cm^3
• 极化性: 34.466583 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7