4-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 788189
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2n(C3CCN(C(=O)Nc4ccccc4)CC3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1C1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-2-15-14-18(27-23-15)19-21-10-13-25(19)17-8-11-24(12-9-17)20(26)22-16-6-4-3-5-7-16/h3-7,10,13-14,17H,2,8-9,11-12H2,1H3,(H,22,26)
• InChIKey: GZRDVPCHLREUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]-N-phenylpiperidine-1-carboxamide
• 别名: 4-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3393748
• LogD (pH = 7.4): 2.380518
• Log P: 2.3810742
• 摩尔折射率: 114.4031 cm^3
• 极化性: 39.2632 Å^3
• 极化表面积: 76.19 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.0
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4