1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 396151
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: n1c(noc1CC)CNC(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: CCc1onc(n1)CNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H31N5O3/c1-2-18-22-17(23-28-18)12-21-19(26)15-4-3-9-25(13-15)16-7-10-24(11-8-16)20(27)14-5-6-14/h14-16H,2-13H2,1H3,(H,21,26)
• InChIKey: CRRUMLTUBLXJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.836334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6779604
• LogD (pH = 7.4): -1.2052848
• Log P: 0.76302534
• 摩尔折射率: 105.8634 cm^3
• 极化性: 40.31705 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.5
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6