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

• ChemBase编号: 514052
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(Cc2oc(nn2)c2cnccc2)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C19H22N6O3/c1-13-8-16(24-28-13)18(26)21-9-14-4-3-7-25(11-14)12-17-22-23-19(27-17)15-5-2-6-20-10-15/h2,5-6,8,10,14H,3-4,7,9,11-12H2,1H3,(H,21,26)
• InChIKey: OLOUHYXGCVDGJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.430824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.628676
• LogD (pH = 7.4): -0.114774734
• Log P: 0.112659946
• 摩尔折射率: 114.233 cm^3
• 极化性: 38.749077 Å^3
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.8
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 6