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

• ChemBase编号: 453896
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCC(CO)(C)C)ccc2)CC1
• Canonical SMILES: OCC(CNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C)(C)C
• InChI: InChI=1S/C23H37N3O3/c1-23(2,17-27)16-24-22(28)18-5-4-6-21(15-18)29-20-9-13-26(14-10-20)19-7-11-25(3)12-8-19/h4-6,15,19-20,27H,7-14,16-17H2,1-3H3,(H,24,28)
• InChIKey: HCXCZGHAOCBMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.472626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6947415
• LogD (pH = 7.4): -1.1328954
• Log P: 1.2850361
• 摩尔折射率: 117.3155 cm^3
• 极化性: 45.51533 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.01
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7