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

• ChemBase编号: 569753
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: n1c(cco1)CNC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)NCc1nocc1
• InChI: InChI=1S/C21H28ClN3O3/c1-21(2,3)14-25-9-6-17(7-10-25)28-19-5-4-15(12-18(19)22)20(26)23-13-16-8-11-27-24-16/h4-5,8,11-12,17H,6-7,9-10,13-14H2,1-3H3,(H,23,26)
• InChIKey: UUPLSSZWIGCLAP-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-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(3-isoxazolylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.394816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.038736135
• LogD (pH = 7.4): 1.5485647
• Log P: 3.3135362
• 摩尔折射率: 110.4269 cm^3
• 极化性: 42.37765 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.58
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7