3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 418215
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C)NCCN1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-16-6-5-7-17(14-16)15-20-23-22-19(26-20)9-8-18(25)21-10-13-24-11-3-2-4-12-24/h5-7,14H,2-4,8-13,15H2,1H3,(H,21,25)
• InChIKey: XRUOIISNXKTISB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.223922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1635798
• LogD (pH = 7.4): 0.59712875
• Log P: 1.659183
• 摩尔折射率: 103.4014 cm^3
• 极化性: 38.976208 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.84
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8