3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 551930
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCC(=C)C)ccc2)CC1
• Canonical SMILES: CC(=C)CNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)16-23-22(26)18-5-4-6-21(15-18)27-20-9-13-25(14-10-20)19-7-11-24(3)12-8-19/h4-6,15,19-20H,1,7-14,16H2,2-3H3,(H,23,26)
• InChIKey: JUKOQQAKUKMTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-(2-methyl-2-propen-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.607147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0616062
• LogD (pH = 7.4): -0.49968627
• Log P: 1.9181143
• 摩尔折射率: 110.8432 cm^3
• 极化性: 42.819412 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.49
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6