ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 638532
• 分子式: C22H24F2N2O3S
• 平均质量: 434.4993664
• 单一同位素质量: 434.14757008
• SMILES: C1(CN(C(=O)c2c(nccc2)SC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccnc1SC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H24F2N2O3S/c1-3-29-21(28)22(13-15-7-8-16(23)12-18(15)24)9-5-11-26(14-22)20(27)17-6-4-10-25-19(17)30-2/h4,6-8,10,12H,3,5,9,11,13-14H2,1-2H3
• InChIKey: MMBDAOUHCXBXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4274755
• LogD (pH = 7.4): 4.4277477
• Log P: 4.4277515
• 摩尔折射率: 113.2207 cm^3
• 极化性: 42.774704 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.73
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4