N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 474575
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: o1c(nnc1C(C)(C)C)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CC(c1nnc(o1)NC1CCN(CC1)Cc1ccccn1)(C)C
• InChI: InChI=1S/C17H25N5O/c1-17(2,3)15-20-21-16(23-15)19-13-7-10-22(11-8-13)12-14-6-4-5-9-18-14/h4-6,9,13H,7-8,10-12H2,1-3H3,(H,19,21)
• InChIKey: MXVJGKRFZOBJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.291096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21744664
• LogD (pH = 7.4): 1.525173
• Log P: 1.6493936
• 摩尔折射率: 92.1784 cm^3
• 极化性: 34.4037 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 1.35
• LOG S: -0.68
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5