1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-[(2-fluorophenyl)methyl]piperidine

• ChemBase编号: 759755
• 分子式: C18H23FN2S
• 平均质量: 318.4520232
• 单一同位素质量: 318.15659797
• SMILES: c1(sc(nc1C)C)CN1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1nc(c(s1)CN1CCC(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C18H23FN2S/c1-13-18(22-14(2)20-13)12-21-9-7-15(8-10-21)11-16-5-3-4-6-17(16)19/h3-6,15H,7-12H2,1-2H3
• InChIKey: PBHKKMWINLWOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-[(2-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-[(2-fluorophenyl)methyl]piperidine
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(2-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.69370055
• LogD (pH = 7.4): 2.3464525
• Log P: 3.8187695
• 摩尔折射率: 90.2284 cm^3
• 极化性: 34.476494 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.15
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4