3-(4-methoxy-3,5-dimethylbenzoyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine

• ChemBase编号: 829962
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(c(c3)C)OC)C)CCC2)nnsc1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1csnn1
• InChI: InChI=1S/C18H21N3O3S/c1-11-7-14(8-12(2)17(11)24-3)16(22)13-5-4-6-21(9-13)18(23)15-10-25-20-19-15/h7-8,10,13H,4-6,9H2,1-3H3
• InChIKey: UUROZMUJSZAXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.62654
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0982547
• LogD (pH = 7.4): 3.098255
• Log P: 3.098255
• 摩尔折射率: 97.4464 cm^3
• 极化性: 36.179394 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.28
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 3