3-(4-chloro-2-methylbenzoyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 515695
• 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)c3c(cc(cc3)Cl)C)CCC2)noc(c1)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H19ClN2O3/c1-11-8-14(19)5-6-15(11)17(22)13-4-3-7-21(10-13)18(23)16-9-12(2)24-20-16/h5-6,8-9,13H,3-4,7,10H2,1-2H3
• InChIKey: UZOCYYBWBIKWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.45162
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3219185
• LogD (pH = 7.4): 3.3219185
• Log P: 3.3219185
• 摩尔折射率: 93.0405 cm^3
• 极化性: 34.57702 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: 3.01
• LOG S: -4.13
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3