1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 692767
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-2-15-12-16(23-20-15)17(22)21-10-8-18(13-19,9-11-21)14-6-4-3-5-7-14/h3-7,12H,2,8-11H2,1H3
• InChIKey: MAMNJUIAQURWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(3-ethylisoxazol-5-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2085676
• LogD (pH = 7.4): 2.2085686
• Log P: 2.2085686
• 摩尔折射率: 87.4249 cm^3
• 极化性: 32.521694 Å^3
• 极化表面积: 70.13 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: 0.72
• LOG S: -2.34
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 3