dimethyl({5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}methyl)amine

• ChemBase编号: 609603
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(noc1C1CCN(C(=O)c2ncccc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1noc(n1)C1CCN(CC1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C16H21N5O2/c1-20(2)11-14-18-15(23-19-14)12-6-9-21(10-7-12)16(22)13-5-3-4-8-17-13/h3-5,8,12H,6-7,9-11H2,1-2H3
• InChIKey: HEHDLBGJUIJNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[1-(pyridin-2-ylcarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53525823
• LogD (pH = 7.4): 1.0129938
• Log P: 1.024241
• 摩尔折射率: 87.3073 cm^3
• 极化性: 32.531807 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: -0.42
• LOG S: -2.45
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4