(2E)-3-(2,6-difluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]prop-2-enamide

• ChemBase编号: 586322
• 分子式: C20H27F2N3O
• 平均质量: 363.4446864
• 单一同位素质量: 363.21221894
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)/C=C/c2c(F)cccc2F)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)/C=C/c1c(F)cccc1F
• InChI: InChI=1S/C20H27F2N3O/c1-24-12-9-16(10-13-24)25-11-3-4-15(14-25)23-20(26)8-7-17-18(21)5-2-6-19(17)22/h2,5-8,15-16H,3-4,9-14H2,1H3,(H,23,26)/b8-7+
• InChIKey: KRTRTDALFRFWSS-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2,6-difluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]prop-2-enamide
• IUPAC传统名: (2E)-3-(2,6-difluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]prop-2-enamide
• 别名: (2E)-3-(2,6-difluorophenyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.532653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4968553
• LogD (pH = 7.4): 0.14611462
• Log P: 2.3492389
• 摩尔折射率: 100.893 cm^3
• 极化性: 38.07249 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: 3.0
• LOG S: -3.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4