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

• ChemBase编号: 337877
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: n1c(noc1CN1CC(OCc2cnccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H21ClN4O2/c21-17-7-5-16(6-8-17)20-23-19(27-24-20)13-25-10-2-4-18(12-25)26-14-15-3-1-9-22-11-15/h1,3,5-9,11,18H,2,4,10,12-14H2
• InChIKey: HEHXEVBARKLWHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0366035
• LogD (pH = 7.4): 3.4629312
• Log P: 3.6203227
• 摩尔折射率: 115.4701 cm^3
• 极化性: 40.657436 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.4
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6