1-{1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 367428
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(c(onc1C)C)CCN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)CCc1c(C)noc1C
• InChI: InChI=1S/C17H29N3O2/c1-13-17(14(2)22-18-13)7-11-19-9-5-15(6-10-19)20-8-3-4-16(21)12-20/h15-16,21H,3-12H2,1-2H3
• InChIKey: NPCQKEVSNAAEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[2-(3,5-dimethyl-4-isoxazolyl)ethyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8683817
• LogD (pH = 7.4): -1.7851923
• Log P: 0.7010493
• 摩尔折射率: 89.4935 cm^3
• 极化性: 34.072548 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.66
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4