4-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 688403
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(noc1C1CCN(C(=O)c2ccncc2)CC1)C1COCC1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H20N4O3/c22-17(13-1-6-18-7-2-13)21-8-3-12(4-9-21)16-19-15(20-24-16)14-5-10-23-11-14/h1-2,6-7,12,14H,3-5,8-11H2
• InChIKey: GIENCALPHDLPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 4-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyridine
• 别名: 4-({4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7738243
• LogD (pH = 7.4): 0.77668023
• Log P: 0.77671677
• 摩尔折射率: 88.246 cm^3
• 极化性: 32.765263 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.01
• LOG S: -2.04
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3