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

• ChemBase编号: 677436
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: n1c(noc1CN1CC(c2ccc(cc2)Cl)CCC1)c1ncccc1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H19ClN4O/c20-16-8-6-14(7-9-16)15-4-3-11-24(12-15)13-18-22-19(23-25-18)17-5-1-2-10-21-17/h1-2,5-10,15H,3-4,11-13H2
• InChIKey: CXZVREGFEMZQGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9074563
• LogD (pH = 7.4): 3.6684713
• Log P: 4.298238
• 摩尔折射率: 108.9394 cm^3
• 极化性: 38.05024 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 3.7
• LOG S: -4.13
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4