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

• ChemBase编号: 409485
• 分子式: C15H16ClN3O2S
• 平均质量: 337.82444
• 单一同位素质量: 337.06517545
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(Cl)cc2)c(nns1)C
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C15H16ClN3O2S/c1-10-14(22-18-17-10)15(20)19-8-6-13(7-9-19)21-12-4-2-11(16)3-5-12/h2-5,13H,6-9H2,1H3
• InChIKey: MRWSDJGOTPMUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(4-chlorophenoxy)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 4-(4-chlorophenoxy)-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): 2.3800411
• LogD (pH = 7.4): 2.3800414
• Log P: 2.3800414
• 摩尔折射率: 86.3924 cm^3
• 极化性: 32.574005 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.66
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3