[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-ethylpiperidin-4-yl]methanol

• ChemBase编号: 647047
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N1CCC(CC1)(CO)CC
• Canonical SMILES: CCC1(CO)CCN(CC1)C(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C21H29N3O3/c1-3-21(16-25)9-11-24(12-10-21)20(26)19-13-18(27-22-19)15-23(2)14-17-7-5-4-6-8-17/h4-8,13,25H,3,9-12,14-16H2,1-2H3
• InChIKey: YGFQROKEUOSUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-ethylpiperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-ethylpiperidin-4-yl]methanol
• 别名: {1-[(5-{[benzyl(methyl)amino]methyl}isoxazol-3-yl)carbonyl]-4-ethylpiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.106191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6451654
• LogD (pH = 7.4): 2.0463805
• Log P: 2.2087348
• 摩尔折射率: 106.574 cm^3
• 极化性: 40.42012 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.62
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7