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

• ChemBase编号: 357539
• 分子式: C22H30ClN3O2S
• 平均质量: 436.0105
• 单一同位素质量: 435.1747259
• SMILES: C(=O)(NC(c1nccs1)C)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C22H30ClN3O2S/c1-15(21-24-9-12-29-21)25-20(27)16-5-6-19(18(23)13-16)28-17-7-10-26(11-8-17)14-22(2,3)4/h5-6,9,12-13,15,17H,7-8,10-11,14H2,1-4H3,(H,25,27)
• InChIKey: NSOIIUSODXGHHU-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-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.485031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8933221
• LogD (pH = 7.4): 2.403384
• Log P: 4.1682425
• 摩尔折射率: 118.5364 cm^3
• 极化性: 46.0042 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.58
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7