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

• ChemBase编号: 438182
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(onc1CC)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: CCc1noc(n1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H33N5O2/c1-2-18-21-19(27-22-18)15-23-12-7-17(8-13-23)25-11-5-6-16(14-25)20(26)24-9-3-4-10-24/h16-17H,2-15H2,1H3
• InChIKey: HTNASEOGZAMHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-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): -2.397235
• LogD (pH = 7.4): -1.1227286
• Log P: 1.3454117
• 摩尔折射率: 106.6307 cm^3
• 极化性: 40.592793 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.33
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5