ethyl 1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 384626
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: C1(CN(C(=O)CCc2c(onc2C)C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1c(C)noc1C)Cc1ccccc1C
• InChI: InChI=1S/C24H32N2O4/c1-5-29-23(28)24(15-20-10-7-6-9-17(20)2)13-8-14-26(16-24)22(27)12-11-21-18(3)25-30-19(21)4/h6-7,9-10H,5,8,11-16H2,1-4H3
• InChIKey: AXOSGHKJKLYGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7709236
• LogD (pH = 7.4): 3.770977
• Log P: 3.7709777
• 摩尔折射率: 116.7492 cm^3
• 极化性: 44.54458 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.71
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6