3-(2-methylpropyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 446060
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCN1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)13-19-14-20(26-23-19)21(25)22-10-12-24-11-6-9-18(15-24)17-7-4-3-5-8-17/h3-5,7-8,14,16,18H,6,9-13,15H2,1-2H3,(H,22,25)
• InChIKey: FFOMSGFUTZLOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[2-(3-phenyl-1-piperidinyl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.448254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8968127
• LogD (pH = 7.4): 2.6461449
• Log P: 3.2633898
• 摩尔折射率: 104.4483 cm^3
• 极化性: 39.64267 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.74
• LOG S: -4.13
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7