N-cyclopropyl-4-fluoro-N-{[1-(2-methylprop-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}benzamide

• ChemBase编号: 410679
• 分子式: C20H25FN2O
• 平均质量: 328.4237032
• 单一同位素质量: 328.19509165
• SMILES: N(C(=O)c1ccc(cc1)F)(C1CC1)CC1=CCCN(C1)CC(=C)C
• Canonical SMILES: CC(=C)CN1CCC=C(C1)CN(C(=O)c1ccc(cc1)F)C1CC1
• InChI: InChI=1S/C20H25FN2O/c1-15(2)12-22-11-3-4-16(13-22)14-23(19-9-10-19)20(24)17-5-7-18(21)8-6-17/h4-8,19H,1,3,9-14H2,2H3
• InChIKey: UMLBJMXTCWNBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-fluoro-N-{[1-(2-methylprop-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-fluoro-N-{[1-(2-methylprop-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}benzamide
• 别名: N-cyclopropyl-4-fluoro-N-{[1-(2-methylprop-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.62027454
• LogD (pH = 7.4): 2.3916852
• Log P: 3.1698043
• 摩尔折射率: 96.6902 cm^3
• 极化性: 36.333714 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6