3-(1-methyl-1H-pyrazol-4-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 514871
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: N1(C(=O)CCc2cn(nc2)C)C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)CCc1cnn(c1)C
• InChI: InChI=1S/C18H25N3OS/c1-20-14-15(13-19-20)7-10-18(22)21-11-3-2-5-16(21)8-9-17-6-4-12-23-17/h4,6,12-14,16H,2-3,5,7-11H2,1H3
• InChIKey: JNZUFCRTWRRGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): 3.4044464
• LogD (pH = 7.4): 3.4045486
• Log P: 3.4045498
• 摩尔折射率: 105.3103 cm^3
• 极化性: 36.03653 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6