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

• ChemBase编号: 714733
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(noc1C)C1CCN(Cc2sc(cc2)C2CCCC2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C18H25N3OS/c1-13-19-18(20-22-13)15-8-10-21(11-9-15)12-16-6-7-17(23-16)14-4-2-3-5-14/h6-7,14-15H,2-5,8-12H2,1H3
• InChIKey: MQIAGAZEWOOAES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.43
• LOG S: -3.54
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.5143304
• LogD (pH = 7.4): 3.3018055
• Log P: 4.346381
• 摩尔折射率: 94.4197 cm^3
• 极化性: 35.615734 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0