N-{[1-(2-ethoxyethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-3-fluoro-4-methylbenzamide

• ChemBase编号: 504900
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(=O)(c1cc(c(cc1)C)F)NCC1=CCN(CC1)CCOCC
• Canonical SMILES: CCOCCN1CCC(=CC1)CNC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H25FN2O2/c1-3-23-11-10-21-8-6-15(7-9-21)13-20-18(22)16-5-4-14(2)17(19)12-16/h4-6,12H,3,7-11,13H2,1-2H3,(H,20,22)
• InChIKey: GOCOQAXLJJEHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-ethoxyethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-3-fluoro-4-methylbenzamide
• IUPAC传统名: N-{[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}-3-fluoro-4-methylbenzamide
• 别名: N-{[1-(2-ethoxyethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-3-fluoro-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.63806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.446521
• LogD (pH = 7.4): 1.3203391
• Log P: 2.3292065
• 摩尔折射率: 91.9709 cm^3
• 极化性: 34.250103 Å^3
• 极化表面积: 41.57 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: 2.67
• LOG S: -3.82
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7