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

• ChemBase编号: 458821
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: C(=O)(N(Cc1ncoc1)Cc1ncoc1)CN(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C16H23N5O3/c1-20(15-2-4-17-5-3-15)8-16(22)21(6-13-9-23-11-18-13)7-14-10-24-12-19-14/h9-12,15,17H,2-8H2,1H3
• InChIKey: WXSHIXQCWJXFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.9043193
• LogD (pH = 7.4): -4.308913
• Log P: -1.5520067
• 摩尔折射率: 87.4443 cm^3
• 极化性: 33.879635 Å^3
• 极化表面积: 87.64 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: 7
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.21
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 7