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

• ChemBase编号: 367005
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(noc1CN(C1CCN(C(=O)C)CC1)C)c1cnccc1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H21N5O2/c1-12(22)21-8-5-14(6-9-21)20(2)11-15-18-16(19-23-15)13-4-3-7-17-10-13/h3-4,7,10,14H,5-6,8-9,11H2,1-2H3
• InChIKey: DNWGFRGFHJOYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8433732
• LogD (pH = 7.4): -0.12329672
• Log P: 0.3608157
• 摩尔折射率: 97.5203 cm^3
• 极化性: 33.412132 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: -1.32
• LOG S: -1.68
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4