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

• ChemBase编号: 468845
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(noc1C(C)C)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C20H33N5O2/c1-15(2)18-21-20(22-27-18)24-12-7-17(8-13-24)25-11-5-6-16(14-25)19(26)23-9-3-4-10-23/h15-17H,3-14H2,1-2H3
• InChIKey: XVMXKWAFESLANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• 别名: 1'-(5-isopropyl-1,2,4-oxadiazol-3-yl)-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): -1.2320975
• LogD (pH = 7.4): 0.16958328
• Log P: 2.1067195
• 摩尔折射率: 107.5264 cm^3
• 极化性: 40.208794 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.03
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4