3-(4-chlorobenzoyl)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 426210
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(cc3)Cl)CCC2)c(onc1C)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H19ClN2O3/c1-11-16(12(2)24-20-11)18(23)21-9-3-4-14(10-21)17(22)13-5-7-15(19)8-6-13/h5-8,14H,3-4,9-10H2,1-2H3
• InChIKey: YQTLZEIXXIGGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: (4-chlorophenyl){1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.34696
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5540078
• LogD (pH = 7.4): 2.5540168
• Log P: 2.554017
• 摩尔折射率: 92.9628 cm^3
• 极化性: 34.570107 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.16
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3