3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase编号: 352278
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C1(=O)N(CCNC(=O)c2cc(OC3CCN(CC(C)(C)C)CC3)ccc2)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C22H34N4O3/c1-22(2,3)16-25-11-7-18(8-12-25)29-19-6-4-5-17(15-19)20(27)23-9-13-26-14-10-24-21(26)28/h4-6,15,18H,7-14,16H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: PNWWUKMXEBLMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.350507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7992649
• LogD (pH = 7.4): -0.33069134
• Log P: 1.5031455
• 摩尔折射率: 113.9844 cm^3
• 极化性: 43.879753 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.78
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8