3-[2-(4-methoxyphenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 605000
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N2CC(CCc3ccc(cc3)OC)CCC2)c(nns1)C
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C18H23N3O2S/c1-13-17(24-20-19-13)18(22)21-11-3-4-15(12-21)6-5-14-7-9-16(23-2)10-8-14/h7-10,15H,3-6,11-12H2,1-2H3
• InChIKey: UVOVYEACCYQONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-1-[(4-methyl-1,2,3-thiadiazol-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): 3.2043943
• LogD (pH = 7.4): 3.2043943
• Log P: 3.2043943
• 摩尔折射率: 95.9772 cm^3
• 极化性: 36.085682 Å^3
• 极化表面积: 55.32 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: 2.64
• LOG S: -3.8
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4