1-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 822286
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(onc1C)c1cnc(N2CCC(C(Cc3ccccc3)O)CC2)cc1
• Canonical SMILES: OC(C1CCN(CC1)c1ccc(cn1)c1onc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15-23-21(27-24-15)18-7-8-20(22-14-18)25-11-9-17(10-12-25)19(26)13-16-5-3-2-4-6-16/h2-8,14,17,19,26H,9-13H2,1H3
• InChIKey: PNXOQXHFFUOASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.8344755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6978884
• LogD (pH = 7.4): 3.781298
• Log P: 3.7824774
• 摩尔折射率: 116.5654 cm^3
• 极化性: 40.016357 Å^3
• 极化表面积: 75.28 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: 3.13
• LOG S: -4.53
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5