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

• ChemBase编号: 724024
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)c(ncs1)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C18H22N2O3S/c1-13-17(24-12-19-13)18(21)20-8-4-5-14(10-20)11-23-16-7-3-6-15(9-16)22-2/h3,6-7,9,12,14H,4-5,8,10-11H2,1-2H3
• InChIKey: VKUOTTOBKWBDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxymethyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(3-methoxyphenoxymethyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 3-[(3-methoxyphenoxy)methyl]-1-[(4-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): 2.1905239
• LogD (pH = 7.4): 2.190538
• Log P: 2.190538
• 摩尔折射率: 93.6804 cm^3
• 极化性: 35.85042 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: 1.44
• LOG S: -2.96
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5