N-cyclopropyl-1-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 522284
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1c(noc1c1ccccc1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1noc(n1)c1ccccc1)NC1CC1
• InChI: InChI=1S/C22H29N5O2/c28-20(23-18-8-9-18)17-7-4-12-27(15-17)19-10-13-26(14-11-19)22-24-21(29-25-22)16-5-2-1-3-6-16/h1-3,5-6,17-19H,4,7-15H2,(H,23,28)
• InChIKey: PFNNEGXKPKZWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.392563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7202146
• LogD (pH = 7.4): 0.71588844
• Log P: 2.6009939
• 摩尔折射率: 123.7594 cm^3
• 极化性: 43.18061 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.57
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5