1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 727305
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: c1(CN2C(CCc3sccc3)CCCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1CN1CCCCC1CCc1cccs1)C
• InChI: InChI=1S/C17H24N2OS/c1-13-17(14(2)20-18-13)12-19-10-4-3-6-15(19)8-9-16-7-5-11-21-16/h5,7,11,15H,3-4,6,8-10,12H2,1-2H3
• InChIKey: RUWCZIKKWPBTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6990406
• LogD (pH = 7.4): 2.3007581
• Log P: 3.890837
• 摩尔折射率: 88.6086 cm^3
• 极化性: 33.52507 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.92
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5