N,N-bis(1,3-oxazol-4-ylmethyl)-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 535610
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(N(Cc1ncoc1)Cc1ncoc1)CC1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N(Cc1ncoc1)Cc1ncoc1)C
• InChI: InChI=1S/C18H26N4O3/c1-14(2)21-5-3-15(4-6-21)7-18(23)22(8-16-10-24-12-19-16)9-17-11-25-13-20-17/h10-15H,3-9H2,1-2H3
• InChIKey: JGZQKOGFXIZVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide
• 别名: 2-(1-isopropylpiperidin-4-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9733531
• LogD (pH = 7.4): -1.5632303
• Log P: 0.36134687
• 摩尔折射率: 93.3277 cm^3
• 极化性: 36.015564 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7