2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 764086
• 分子式: C16H21N3OS2
• 平均质量: 335.48744
• 单一同位素质量: 335.11260431
• SMILES: n1c(CC(=O)NC2CN(Cc3sccc3)CCC2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C16H21N3OS2/c1-12-17-14(11-22-12)8-16(20)18-13-4-2-6-19(9-13)10-15-5-3-7-21-15/h3,5,7,11,13H,2,4,6,8-10H2,1H3,(H,18,20)
• InChIKey: OJYFPNCKJOGXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(2-thienylmethyl)piperidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.112535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1573329
• LogD (pH = 7.4): 1.6084825
• Log P: 2.316999
• 摩尔折射率: 90.0944 cm^3
• 极化性: 34.86518 Å^3
• 极化表面积: 45.23 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: 1.23
• LOG S: -2.7
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5