1-[(5-cyclopentylthiophen-2-yl)methyl]-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 534356
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(nc(no1)CCOC)C1N(Cc2sc(cc2)C2CCCC2)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H29N3O2S/c1-24-13-11-19-21-20(25-22-19)17-8-4-5-12-23(17)14-16-9-10-18(26-16)15-6-2-3-7-15/h9-10,15,17H,2-8,11-14H2,1H3
• InChIKey: QBPDNWNUDAYSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentylthiophen-2-yl)methyl]-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-[(5-cyclopentylthiophen-2-yl)methyl]-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-[(5-cyclopentyl-2-thienyl)methyl]-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1258788
• LogD (pH = 7.4): 4.5635533
• Log P: 4.743794
• 摩尔折射率: 105.1625 cm^3
• 极化性: 40.075756 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.01
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7