2,5-difluoro-N-{1-[1-(2-hydroxyethyl)-1,2,3,6-tetrahydropyridin-4-yl]propan-2-yl}benzamide

• ChemBase编号: 692927
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: c1(C(=O)NC(CC2=CCN(CC2)CCO)C)c(ccc(c1)F)F
• Canonical SMILES: OCCN1CCC(=CC1)CC(NC(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C17H22F2N2O2/c1-12(10-13-4-6-21(7-5-13)8-9-22)20-17(23)15-11-14(18)2-3-16(15)19/h2-4,11-12,22H,5-10H2,1H3,(H,20,23)
• InChIKey: WICSWODJIOBYRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-difluoro-N-{1-[1-(2-hydroxyethyl)-1,2,3,6-tetrahydropyridin-4-yl]propan-2-yl}benzamide
• IUPAC传统名: 2,5-difluoro-N-{1-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]propan-2-yl}benzamide
• 别名: 2,5-difluoro-N-{2-[1-(2-hydroxyethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1-methylethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.745913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1993922
• LogD (pH = 7.4): 0.5543037
• Log P: 1.6637888
• 摩尔折射率: 86.8201 cm^3
• 极化性: 32.13632 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.1
• LOG S: -3.36
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6