(1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)methanol

• ChemBase编号: 495854
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1c(noc1c1cnc(N2CCC(CC2)CO)cc1)c1cc(Cl)ccc1
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN4O2/c20-16-3-1-2-14(10-16)18-22-19(26-23-18)15-4-5-17(21-11-15)24-8-6-13(12-25)7-9-24/h1-5,10-11,13,25H,6-9,12H2
• InChIKey: VOZCELYOVZMEMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0450954
• LogD (pH = 7.4): 4.1279826
• Log P: 4.129154
• 摩尔折射率: 123.1191 cm^3
• 极化性: 39.04562 Å^3
• 极化表面积: 75.28 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: 4.22
• LOG S: -5.51
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4