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

• ChemBase编号: 827148
• 分子式: C21H31ClN2O3
• 平均质量: 394.93544
• 单一同位素质量: 394.20232054
• SMILES: C(=O)(N1OCCCC1)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)N1CCCCO1
• InChI: InChI=1S/C21H31ClN2O3/c1-21(2,3)15-23-11-8-17(9-12-23)27-19-7-6-16(14-18(19)22)20(25)24-10-4-5-13-26-24/h6-7,14,17H,4-5,8-13,15H2,1-3H3
• InChIKey: AOMWQXAYDFATJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6521032
• LogD (pH = 7.4): 2.1663985
• Log P: 3.9236221
• 摩尔折射率: 108.6824 cm^3
• 极化性: 42.2743 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -3.95
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5