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

• ChemBase编号: 383926
• 分子式: C17H25N3S
• 平均质量: 303.4655
• 单一同位素质量: 303.17691882
• SMILES: c1(n(nc(c1)C)C)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: Cc1cc(n(n1)C)CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C17H25N3S/c1-14-12-16(19(2)18-14)13-20-10-4-3-6-15(20)8-9-17-7-5-11-21-17/h5,7,11-12,15H,3-4,6,8-10,13H2,1-2H3
• InChIKey: GTPBBPFYVXVLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(2,5-dimethylpyrazol-3-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)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): 0.7105987
• LogD (pH = 7.4): 2.438877
• Log P: 3.6745915
• 摩尔折射率: 100.7978 cm^3
• 极化性: 34.349026 Å^3
• 极化表面积: 21.06 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: 3.9
• LOG S: -4.41
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5