N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(2,3,6-trifluorophenyl)acetamide

• ChemBase编号: 421243
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: c1(c(c(ccc1F)F)F)CC(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H26F3N3O/c1-24-9-6-14(7-10-24)25-8-2-3-13(12-25)23-18(26)11-15-16(20)4-5-17(21)19(15)22/h4-5,13-14H,2-3,6-12H2,1H3,(H,23,26)
• InChIKey: JRHIYVGDZKCKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(2,3,6-trifluorophenyl)acetamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(2,3,6-trifluorophenyl)acetamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-(2,3,6-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.04622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.790967
• LogD (pH = 7.4): -0.12987946
• Log P: 1.9668486
• 摩尔折射率: 95.4151 cm^3
• 极化性: 36.13854 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: 2.16
• LOG S: -2.88
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4