1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-(naphthalen-2-yloxy)propan-1-one

• ChemBase编号: 359263
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(onc1C)CC1CCN(C(=O)C(Oc2cc3c(cc2)cccc3)C)CC1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C22H25N3O3/c1-15(27-20-8-7-18-5-3-4-6-19(18)14-20)22(26)25-11-9-17(10-12-25)13-21-23-16(2)24-28-21/h3-8,14-15,17H,9-13H2,1-2H3
• InChIKey: SGDWNEUUHGZQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-(naphthalen-2-yloxy)propan-1-one
• IUPAC传统名: 1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-(naphthalen-2-yloxy)propan-1-one
• 别名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(2-naphthyloxy)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 17.292572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4559152
• LogD (pH = 7.4): 3.4559157
• Log P: 3.4559157
• 摩尔折射率: 107.218 cm^3
• 极化性: 41.94119 Å^3
• 极化表面积: 68.46 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: 2.97
• LOG S: -4.5
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5