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

• ChemBase编号: 856448
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c(noc1C1CC1)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1noc(n1)C1CC1
• InChI: InChI=1S/C20H31N5O2/c26-19(23-9-1-2-10-23)16-4-3-11-25(14-16)17-7-12-24(13-8-17)20-21-18(27-22-20)15-5-6-15/h15-17H,1-14H2
• InChIKey: IGGLDXACXTYEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• 别名: 1'-(5-cyclopropyl-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): -1.6957371
• LogD (pH = 7.4): -0.29387712
• Log P: 1.6429936
• 摩尔折射率: 105.7242 cm^3
• 极化性: 39.488358 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: 0.38
• LOG S: -2.25
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4