1-(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 848393
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1c(noc1C(C)C)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C21H35N5O2/c1-16(2)20-22-19(23-28-20)15-24-12-7-18(8-13-24)26-11-5-6-17(14-26)21(27)25-9-3-4-10-25/h16-18H,3-15H2,1-2H3
• InChIKey: XIOGZBXIVBDNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7268957
• LogD (pH = 7.4): -0.60623765
• Log P: 1.8820732
• 摩尔折射率: 111.2052 cm^3
• 极化性: 42.430843 Å^3
• 极化表面积: 65.71 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: 1.97
• LOG S: -3.72
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5