N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 775297
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(cc(o1)CNC(=O)CC1CCN(CC1)C(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)24-9-7-16(8-10-24)11-21(25)22-14-19-13-20(23-27-19)17-5-4-6-18(12-17)26-3/h4-6,12-13,15-16H,7-11,14H2,1-3H3,(H,22,25)
• InChIKey: LIOCEUYXNCBYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.936045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8082758
• LogD (pH = 7.4): 0.6018455
• Log P: 2.526422
• 摩尔折射率: 105.9909 cm^3
• 极化性: 42.04237 Å^3
• 极化表面积: 67.6 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: 1.72
• LOG S: -3.38
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7