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

• ChemBase编号: 409187
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(noc1CN1CCC(C(=O)N2CCCCC2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H25N5O2/c25-19(24-10-4-1-5-11-24)15-7-12-23(13-8-15)14-17-21-18(22-26-17)16-6-2-3-9-20-16/h2-3,6,9,15H,1,4-5,7-8,10-14H2
• InChIKey: AFOVWVAORBZBGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2517006
• LogD (pH = 7.4): 1.7295538
• Log P: 1.9332637
• 摩尔折射率: 109.5655 cm^3
• 极化性: 38.211304 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.58
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4