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

• ChemBase编号: 402843
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(onc(c1)CC)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CCc1noc(c1)CN(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C18H26N4O/c1-3-16-12-18(23-20-16)14-22(13-15-4-8-19-9-5-15)17-6-10-21(2)11-7-17/h4-5,8-9,12,17H,3,6-7,10-11,13-14H2,1-2H3
• InChIKey: FZSFJMPLQGFSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3534682
• LogD (pH = 7.4): -0.06372001
• Log P: 1.5647019
• 摩尔折射率: 93.0454 cm^3
• 极化性: 35.65979 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: 1.8
• LOG S: -0.72
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6