1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 461480
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1c(C)onc1c1ccccc1Cl)C
• InChI: InChI=1S/C19H24ClN3O3/c1-13-16(17(21-26-13)14-7-4-5-8-15(14)20)18(24)23-10-6-9-19(25,12-23)11-22(2)3/h4-5,7-8,25H,6,9-12H2,1-3H3
• InChIKey: AOLWVJHHAVZFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0066947
• LogD (pH = 7.4): 0.5902908
• Log P: 2.190341
• 摩尔折射率: 102.5027 cm^3
• 极化性: 39.906673 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.32
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4