ethyl 2-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-2-yl}acetate

• ChemBase编号: 565493
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(c(nns1)C)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1snnc1C
• InChI: InChI=1S/C13H21N3O2S/c1-3-18-13(17)8-11-6-4-5-7-16(11)9-12-10(2)14-15-19-12/h11H,3-9H2,1-2H3
• InChIKey: YBSVOVQZOPYFID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13025266
• LogD (pH = 7.4): 1.5209255
• Log P: 1.8950211
• 摩尔折射率: 75.3882 cm^3
• 极化性: 29.034618 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.16
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6