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

• ChemBase编号: 455347
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-13(24)20-10-14-5-4-8-23(11-14)12-18-21-17(22-25-18)9-15-6-2-3-7-16(15)19/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,20,24)
• InChIKey: YDDIIDMZQSVPLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.089753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9875107
• LogD (pH = 7.4): 2.250532
• Log P: 2.3595638
• 摩尔折射率: 98.2397 cm^3
• 极化性: 37.269024 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.7
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6