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

• ChemBase编号: 339377
• 分子式: C22H35ClN2O3
• 平均质量: 410.9779
• 单一同位素质量: 410.23362067
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C22H35ClN2O3/c1-16(2)27-13-10-24-21(26)17-6-7-20(19(23)14-17)28-18-8-11-25(12-9-18)15-22(3,4)5/h6-7,14,16,18H,8-13,15H2,1-5H3,(H,24,26)
• InChIKey: ZKLYAVVJSTYNFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59459746
• LogD (pH = 7.4): 2.1043491
• Log P: 3.8694532
• 摩尔折射率: 115.1054 cm^3
• 极化性: 44.839054 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8