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

• ChemBase编号: 792467
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(on1)C)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1noc(n1)C
• InChI: InChI=1S/C18H29N5O2/c1-14-19-18(20-25-14)22-11-6-16(7-12-22)23-10-4-5-15(13-23)17(24)21-8-2-3-9-21/h15-16H,2-13H2,1H3
• InChIKey: YLMRYZCIQGOZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• 别名: 1'-(5-methyl-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): -2.475983
• LogD (pH = 7.4): -1.0750583
• Log P: 0.8631974
• 摩尔折射率: 98.325 cm^3
• 极化性: 36.538376 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.08
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3