N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 624657
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H26N4OS/c1-13-14(2)20-22(15(13)3)12-18(23)19-16-6-4-8-21(10-16)11-17-7-5-9-24-17/h5,7,9,16H,4,6,8,10-12H2,1-3H3,(H,19,23)
• InChIKey: RDSSGCGWGBMUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[1-(2-thienylmethyl)piperidin-3-yl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.190408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20352821
• LogD (pH = 7.4): 1.5623622
• Log P: 2.261739
• 摩尔折射率: 109.2801 cm^3
• 极化性: 37.41094 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.22
• LOG S: -3.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5