3-(4-methoxy-3,5-dimethylbenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase编号: 590531
• 分子式: C19H29NO2S
• 平均质量: 335.50406
• 单一同位素质量: 335.19190017
• SMILES: c1(C(=O)C2CN(CCCSC)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: CSCCCN1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C19H29NO2S/c1-14-11-17(12-15(2)19(14)22-3)18(21)16-7-5-8-20(13-16)9-6-10-23-4/h11-12,16H,5-10,13H2,1-4H3
• InChIKey: DZJWNAUSALGFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[3-(methylthio)propyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.736448
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0330441
• LogD (pH = 7.4): 2.7415292
• Log P: 4.0508347
• 摩尔折射率: 100.416 cm^3
• 极化性: 38.707573 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.9
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5