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

• ChemBase编号: 687084
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)sc(nc1)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-12-18-11-16(23-12)17(20)19-9-7-15(8-10-19)22-14-5-3-13(21-2)4-6-14/h3-6,11,15H,7-10H2,1-2H3
• InChIKey: CKKSSYDKIZFGOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 88.8104 cm^3
• 极化性: 34.017582 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
• 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

Provided by Chembridge

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.88