2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 790948
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(CC(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)Cc1nonc1C
• InChI: InChI=1S/C21H29N5O2/c1-16-6-3-4-8-20(16)25-12-10-24(11-13-25)18-7-5-9-26(15-18)21(27)14-19-17(2)22-28-23-19/h3-4,6,8,18H,5,7,9-15H2,1-2H3
• InChIKey: ICYOYKQVGXUOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.036637258
• LogD (pH = 7.4): 1.6999837
• Log P: 2.0933397
• 摩尔折射率: 110.3914 cm^3
• 极化性: 41.24555 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.68
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4