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

• ChemBase编号: 591203
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ccccc2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C16H19N3O2S/c1-12-15(22-18-17-12)16(20)19-9-7-14(8-10-19)21-11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3
• InChIKey: LMJGQXWCQVHSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(benzyloxy)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 4-(benzyloxy)-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): 1.8094444
• LogD (pH = 7.4): 1.8094447
• Log P: 1.8094447
• 摩尔折射率: 86.6915 cm^3
• 极化性: 32.502705 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.97
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4