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

• ChemBase编号: 680709
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)Oc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H24N2O3S/c1-4-17-18(25-13(2)20-17)19(22)21-11-9-16(10-12-21)24-15-7-5-14(23-3)6-8-15/h5-8,16H,4,9-12H2,1-3H3
• InChIKey: RAPSLUXGXQPUEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5119042
• LogD (pH = 7.4): 2.51198
• Log P: 2.5119812
• 摩尔折射率: 98.0288 cm^3
• 极化性: 37.604935 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: 2.47
• LOG S: -3.94
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5