N-{[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-N-ethyl-3-fluorobenzamide

• ChemBase编号: 557907
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: C(=O)(N(CC1=CCN(CC(=O)N)CC1)CC)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)F)CC1=CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H22FN3O2/c1-2-21(17(23)14-4-3-5-15(18)10-14)11-13-6-8-20(9-7-13)12-16(19)22/h3-6,10H,2,7-9,11-12H2,1H3,(H2,19,22)
• InChIKey: OVYGWVURXHLYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-N-ethyl-3-fluorobenzamide
• IUPAC传统名: N-{[1-(carbamoylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}-N-ethyl-3-fluorobenzamide
• 别名: N-{[1-(2-amino-2-oxoethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-N-ethyl-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 15.878107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.570949
• LogD (pH = 7.4): 0.6580673
• Log P: 0.7574774
• 摩尔折射率: 88.6897 cm^3
• 极化性: 33.021133 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.07
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6