N-cyclopropyl-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperazine-2-carboxamide

• ChemBase编号: 651576
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(noc1CCC(=O)N1C(C(=O)NC2CC2)CNCC1)c1ccncc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCc1onc(n1)c1ccncc1)NC1CC1
• InChI: InChI=1S/C18H22N6O3/c25-16(24-10-9-20-11-14(24)18(26)21-13-1-2-13)4-3-15-22-17(23-27-15)12-5-7-19-8-6-12/h5-8,13-14,20H,1-4,9-11H2,(H,21,26)
• InChIKey: FNSVVWHYIUEITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{3-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.876725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9802375
• LogD (pH = 7.4): -0.5712678
• Log P: -0.40455547
• 摩尔折射率: 107.3933 cm^3
• 极化性: 37.616047 Å^3
• 极化表面积: 113.25 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: 7
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.22
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 6