1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 447019
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: c1(sc(nc1CC)C)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: CCc1nc(sc1CN1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C17H26N4S/c1-3-16-17(22-14(2)19-16)13-20-10-5-4-7-15(20)8-12-21-11-6-9-18-21/h6,9,11,15H,3-5,7-8,10,12-13H2,1-2H3
• InChIKey: BTQMYLRUYQNPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45999306
• LogD (pH = 7.4): 0.97780323
• Log P: 2.8605194
• 摩尔折射率: 102.9223 cm^3
• 极化性: 35.310764 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.93
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6