3-(4-methoxy-3,5-dimethylbenzoyl)-1-(thian-4-yl)piperidine

• ChemBase编号: 792050
• 分子式: C20H29NO2S
• 平均质量: 347.51476
• 单一同位素质量: 347.19190017
• SMILES: c1(C(=O)C2CN(C3CCSCC3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C20H29NO2S/c1-14-11-17(12-15(2)20(14)23-3)19(22)16-5-4-8-21(13-16)18-6-9-24-10-7-18/h11-12,16,18H,4-10,13H2,1-3H3
• InChIKey: GZSABPQTELBHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(thian-4-yl)piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(thian-4-yl)piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.732578
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6637066
• LogD (pH = 7.4): 2.2263536
• Log P: 3.8952584
• 摩尔折射率: 103.0318 cm^3
• 极化性: 39.819817 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.96
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3