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

• ChemBase编号: 423040
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(CC(=O)N2CCC(CCC(=O)N(Cc3ccccc3)C)CC2)nonc1C
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)C(=O)Cc1nonc1C)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-16-19(23-28-22-16)14-21(27)25-12-10-17(11-13-25)8-9-20(26)24(2)15-18-6-4-3-5-7-18/h3-7,17H,8-15H2,1-2H3
• InChIKey: FIJGEBOVWLYMKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4286327
• LogD (pH = 7.4): 1.4286329
• Log P: 1.4286329
• 摩尔折射率: 107.3575 cm^3
• 极化性: 40.60262 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.02
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7