3-(3-methoxyphenoxymethyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 459894
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)c(nns1)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C17H21N3O3S/c1-12-16(24-19-18-12)17(21)20-8-4-5-13(10-20)11-23-15-7-3-6-14(9-15)22-2/h3,6-7,9,13H,4-5,8,10-11H2,1-2H3
• InChIKey: RHMZMWPWRRLORZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1204827
• LogD (pH = 7.4): 2.120483
• Log P: 2.120483
• 摩尔折射率: 92.77 cm^3
• 极化性: 35.034393 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.26
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5