4-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)thiomorpholine

• ChemBase编号: 661770
• 分子式: C21H31ClN2O2S
• 平均质量: 411.00104
• 单一同位素质量: 410.17947692
• SMILES: C(=O)(N1CCSCC1)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H31ClN2O2S/c1-21(2,3)15-23-8-6-17(7-9-23)26-19-5-4-16(14-18(19)22)20(25)24-10-12-27-13-11-24/h4-5,14,17H,6-13,15H2,1-3H3
• InChIKey: IJFXSZHBAXTUEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45334023
• LogD (pH = 7.4): 1.9635252
• Log P: 3.7278805
• 摩尔折射率: 115.1513 cm^3
• 极化性: 44.636448 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5