1-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 331878
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(occ1CN(C1CCN(CC1)C)Cc1ccncc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccncc1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-25-13-9-21(10-14-25)26(15-18-7-11-23-12-8-18)16-20-17-27-22(24-20)19-5-3-2-4-6-19/h2-8,11-12,17,21H,9-10,13-16H2,1H3
• InChIKey: SXGVHEHYGJQKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2295849
• LogD (pH = 7.4): 0.87794644
• Log P: 2.496383
• 摩尔折射率: 117.7963 cm^3
• 极化性: 42.360355 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.17
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6