N,2,2,6,6-pentamethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 339978
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(noc1CN(C1CC(NC(C1)(C)C)(C)C)C)c1ncccc1
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H27N5O/c1-17(2)10-13(11-18(3,4)22-17)23(5)12-15-20-16(21-24-15)14-8-6-7-9-19-14/h6-9,13,22H,10-12H2,1-5H3
• InChIKey: QYNFYQIHOXLIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2,6,6-pentamethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: N,2,2,6,6-pentamethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine
• 别名: N,2,2,6,6-pentamethyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2752924
• LogD (pH = 7.4): -0.8682004
• Log P: 2.1577663
• 摩尔折射率: 105.6964 cm^3
• 极化性: 37.411766 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.29
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4