4-(4-chlorophenoxy)-N-(3,3-dimethyl-2-oxobutyl)piperidine-4-carboxamide

• ChemBase编号: 579897
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: C1(C(=O)NCC(=O)C(C)(C)C)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)Cl)NCC(=O)C(C)(C)C
• InChI: InChI=1S/C18H25ClN2O3/c1-17(2,3)15(22)12-21-16(23)18(8-10-20-11-9-18)24-14-6-4-13(19)5-7-14/h4-7,20H,8-12H2,1-3H3,(H,21,23)
• InChIKey: RKJATJWPJZPLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-(3,3-dimethyl-2-oxobutyl)piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-(3,3-dimethyl-2-oxobutyl)piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(3,3-dimethyl-2-oxobutyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.13006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38061008
• LogD (pH = 7.4): 0.70872796
• Log P: 2.7933867
• 摩尔折射率: 93.6638 cm^3
• 极化性: 37.05811 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.05
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6