2-(2-methoxyphenoxy)-N-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 576433
• 分子式: C21H27N3O4S2
• 平均质量: 449.58678
• 单一同位素质量: 449.14429836
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C21H27N3O4S2/c1-15-13-29-21(23-15)30-14-20(26)24-9-5-6-16(11-24)10-22-19(25)12-28-18-8-4-3-7-17(18)27-2/h3-4,7-8,13,16H,5-6,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: PTQHRMKMPFYVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]acetamide
• 别名: 2-(2-methoxyphenoxy)-N-[(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.560015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.774309
• LogD (pH = 7.4): 1.7743485
• Log P: 1.774349
• 摩尔折射率: 117.908 cm^3
• 极化性: 45.88721 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.2
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8