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

• ChemBase编号: 848117
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(noc1C1CN(Cc2cnc(N(C)C)cc2)CCC1)c1cnccc1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCC(C1)c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H24N6O/c1-25(2)18-8-7-15(11-22-18)13-26-10-4-6-17(14-26)20-23-19(24-27-20)16-5-3-9-21-12-16/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3
• InChIKey: JPASSGGTTUNBFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.058986973
• LogD (pH = 7.4): 1.7213101
• Log P: 3.0141902
• 摩尔折射率: 117.1391 cm^3
• 极化性: 40.102962 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.0
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5