1-(dimethyl-1,3-thiazole-5-carbonyl)-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase编号: 557187
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C19H24N2O3S/c1-13-18(25-14(2)20-13)19(22)21-9-5-6-15(11-21)12-24-17-8-4-7-16(10-17)23-3/h4,7-8,10,15H,5-6,9,11-12H2,1-3H3
• InChIKey: KKCDFUFPIMOUQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3135133
• LogD (pH = 7.4): 2.3136017
• Log P: 2.3136027
• 摩尔折射率: 98.1211 cm^3
• 极化性: 37.606045 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5