3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine

• ChemBase编号: 629772
• 分子式: C17H21FN2S
• 平均质量: 304.4254432
• 单一同位素质量: 304.1409479
• SMILES: n1c(scc1)CN1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C17H21FN2S/c18-16-5-1-3-14(11-16)6-7-15-4-2-9-20(12-15)13-17-19-8-10-21-17/h1,3,5,8,10-11,15H,2,4,6-7,9,12-13H2
• InChIKey: NRQZBVRXGJOXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• IUPAC传统名: 3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• 别名: 3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.715218
• LogD (pH = 7.4): 3.4539409
• Log P: 4.027584
• 摩尔折射率: 85.2631 cm^3
• 极化性: 32.8009 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: 4.12
• LOG S: -4.07
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5