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

• ChemBase编号: 832084
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(noc1)C1CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCC(CC1)c1nocn1)C
• InChI: InChI=1S/C15H21N5O/c1-19(2)14-4-3-12(9-16-14)10-20-7-5-13(6-8-20)15-17-11-21-18-15/h3-4,9,11,13H,5-8,10H2,1-2H3
• InChIKey: BFPRYGUPLJOMJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30348492
• LogD (pH = 7.4): 1.4611309
• Log P: 2.0208118
• 摩尔折射率: 84.2226 cm^3
• 极化性: 30.72626 Å^3
• 极化表面积: 58.29 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: 0.73
• LOG S: -0.91
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4