2-(1-propylpiperidin-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 658034
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(nc(cs1)CNC(=O)CC1CCN(CC1)CCC)N1CCCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H30N4OS/c1-2-7-21-10-5-15(6-11-21)12-17(23)19-13-16-14-24-18(20-16)22-8-3-4-9-22/h14-15H,2-13H2,1H3,(H,19,23)
• InChIKey: WMPNKJBWOMYQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(1-propyl-4-piperidinyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.507503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9301332
• LogD (pH = 7.4): 0.46833396
• Log P: 2.4107745
• 摩尔折射率: 99.6783 cm^3
• 极化性: 38.138874 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.78
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7