5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 626408
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(on1)CN1CC(CCc2c(C)cccc2)CCC1)C(=O)N
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C18H24N4O2/c1-13-5-2-3-7-15(13)9-8-14-6-4-10-22(11-14)12-16-20-18(17(19)23)21-24-16/h2-3,5,7,14H,4,6,8-12H2,1H3,(H2,19,23)
• InChIKey: RXXHVXARNIMMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5560561
• LogD (pH = 7.4): 2.9033737
• Log P: 3.041707
• 摩尔折射率: 94.2349 cm^3
• 极化性: 35.103767 Å^3
• 极化表面积: 85.25 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: 3.05
• LOG S: -4.2
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6