3-[2-(2,6-difluorophenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine

• ChemBase编号: 468969
• 分子式: C18H22F2N2S
• 平均质量: 336.4424864
• 单一同位素质量: 336.14717615
• SMILES: n1c(csc1C)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cc1scc(n1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H22F2N2S/c1-13-21-15(12-23-13)11-22-9-3-4-14(10-22)7-8-16-17(19)5-2-6-18(16)20/h2,5-6,12,14H,3-4,7-11H2,1H3
• InChIKey: DWOGNRKSOKSTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.162613
• LogD (pH = 7.4): 3.8548033
• Log P: 4.3016562
• 摩尔折射率: 90.071 cm^3
• 极化性: 34.2517 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.28
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5