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

• ChemBase编号: 571688
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1c(onc1CCOC)C1CN(Cc2c(Cl)cncc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-22-8-5-15-19-16(23-20-15)13-3-2-7-21(11-13)10-12-4-6-18-9-14(12)17/h4,6,9,13H,2-3,5,7-8,10-11H2,1H3
• InChIKey: ZAHSROBBJYAJMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.080458574
• LogD (pH = 7.4): 1.7321587
• Log P: 2.101237
• 摩尔折射率: 89.7248 cm^3
• 极化性: 33.971085 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: 1.26
• LOG S: -1.72
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6