(2Z)-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-phenylprop-2-enamide

• ChemBase编号: 778234
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: C(=O)(/C(=C/c1ccccc1)/F)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C20H28FN3O/c1-23-12-9-18(10-13-23)24-11-5-8-17(15-24)22-20(25)19(21)14-16-6-3-2-4-7-16/h2-4,6-7,14,17-18H,5,8-13,15H2,1H3,(H,22,25)/b19-14-
• InChIKey: LVGYOBHBGKISPP-RGEXLXHISA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-phenylprop-2-enamide
• IUPAC传统名: (2Z)-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-phenylprop-2-enamide
• 别名: (2Z)-2-fluoro-N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 11.849947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6140008
• LogD (pH = 7.4): 0.029482689
• Log P: 1.9914445
• 摩尔折射率: 100.6631 cm^3
• 极化性: 38.42882 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -2.96
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4