ethyl 4-[(3-fluorophenyl)methyl]-1-[1-(methylsulfanyl)propan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 668785
• 分子式: C19H28FNO2S
• 平均质量: 353.4945232
• 单一同位素质量: 353.18247836
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(CC1)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)(Cc1cccc(c1)F)C(=O)OCC)C
• InChI: InChI=1S/C19H28FNO2S/c1-4-23-18(22)19(13-16-6-5-7-17(20)12-16)8-10-21(11-9-19)15(2)14-24-3/h5-7,12,15H,4,8-11,13-14H2,1-3H3
• InChIKey: CCWPNVFCHLTASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-[1-(methylsulfanyl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-[1-(methylsulfanyl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-[1-methyl-2-(methylthio)ethyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1985893
• LogD (pH = 7.4): 2.8913367
• Log P: 4.252015
• 摩尔折射率: 98.8458 cm^3
• 极化性: 38.5423 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.58
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5