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

• ChemBase编号: 389979
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(onc1C(C)C)c1cnc(N2CCC(CC2)CCO)cc1
• Canonical SMILES: OCCC1CCN(CC1)c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)16-19-17(23-20-16)14-3-4-15(18-11-14)21-8-5-13(6-9-21)7-10-22/h3-4,11-13,22H,5-10H2,1-2H3
• InChIKey: KVTNQXFNGFCBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-{1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}ethanol
• 别名: 2-{1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1699922
• LogD (pH = 7.4): 3.2533486
• Log P: 3.2545273
• 摩尔折射率: 101.407 cm^3
• 极化性: 34.188374 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: 2.4
• LOG S: -4.92
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4