4-(2-methoxyphenoxy)-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 729796
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)sc(nc1)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-12-18-11-16(23-12)17(20)19-9-7-13(8-10-19)22-15-6-4-3-5-14(15)21-2/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: UCBCAGZGELCKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 4-(2-methoxyphenoxy)-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6799526
• LogD (pH = 7.4): 1.6800736
• Log P: 1.6800752
• 摩尔折射率: 88.8104 cm^3
• 极化性: 34.019955 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.76
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4