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

• ChemBase编号: 699117
• 分子式: C21H34ClN3O2
• 平均质量: 395.96656
• 单一同位素质量: 395.23395502
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C21H34ClN3O2/c1-21(2,3)15-25-11-8-17(9-12-25)27-19-7-6-16(14-18(19)22)20(26)23-10-13-24(4)5/h6-7,14,17H,8-13,15H2,1-5H3,(H,23,26)
• InChIKey: QPSGMONZNYBURB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.000825
• LogD (pH = 7.4): 0.25749555
• Log P: 3.1616902
• 摩尔折射率: 112.9136 cm^3
• 极化性: 43.826973 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.84
• LOG S: -3.58
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7