N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1-(pyridine-2-carbonyl)piperidin-4-amine

• ChemBase编号: 501916
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(N1CCC(N(Cc2onc(c2)CC)C)CC1)c1ncccc1
• Canonical SMILES: CCc1noc(c1)CN(C1CCN(CC1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-14-12-16(24-20-14)13-21(2)15-7-10-22(11-8-15)18(23)17-6-4-5-9-19-17/h4-6,9,12,15H,3,7-8,10-11,13H2,1-2H3
• InChIKey: SOXMTDRJBMDZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1-(pyridine-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1-(pyridine-2-carbonyl)piperidin-4-amine
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-1-(pyridin-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3650551
• LogD (pH = 7.4): 0.4086638
• Log P: 1.307148
• 摩尔折射率: 93.0025 cm^3
• 极化性: 35.142643 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.16
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5