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

• ChemBase编号: 508252
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nnc(o1)CC)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: CCc1nnc(o1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O3/c1-2-19-22-23-20(28-19)15-24-13-9-18(10-14-24)27-17-7-5-16(6-8-17)21(26)25-11-3-4-12-25/h5-8,18H,2-4,9-15H2,1H3
• InChIKey: LEVGCLKFFKVBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09526665
• LogD (pH = 7.4): 1.0956748
• Log P: 1.1488504
• 摩尔折射率: 108.3179 cm^3
• 极化性: 40.645412 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.71
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6