{[3-(4-ethylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine

• ChemBase编号: 357020
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N1CCC(CC1)CC
• Canonical SMILES: CCC1CCN(CC1)C(=O)c1noc(c1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-3-17-10-13-24(14-11-17)21(25)20-15-19(26-22-20)16-23(2)12-9-18-7-5-4-6-8-18/h4-8,15,17H,3,9-14,16H2,1-2H3
• InChIKey: WUMBFROBONOIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-ethylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• IUPAC传统名: {[3-(4-ethylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• 别名: ({3-[(4-ethylpiperidin-1-yl)carbonyl]isoxazol-5-yl}methyl)methyl(2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2306895
• LogD (pH = 7.4): 2.9542375
• Log P: 3.47812
• 摩尔折射率: 105.0792 cm^3
• 极化性: 39.720978 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7