2-(2-chloro-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 437668
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: N1(C(c2nccs2)CCCC1)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C17H20ClN3O2S/c18-13-9-12(4-5-15(13)23-11-16(19)22)10-21-7-2-1-3-14(21)17-20-6-8-24-17/h4-6,8-9,14H,1-3,7,10-11H2,(H2,19,22)
• InChIKey: OTSQZJOKBURUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.39241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6586455
• LogD (pH = 7.4): 2.5150585
• Log P: 2.5508115
• 摩尔折射率: 94.8108 cm^3
• 极化性: 37.03443 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.91
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6