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

• ChemBase编号: 445777
• 分子式: C17H20F2N2S
• 平均质量: 322.4159064
• 单一同位素质量: 322.13152609
• SMILES: n1c(csc1)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1cscn1)F
• InChI: InChI=1S/C17H20F2N2S/c18-16-4-1-5-17(19)15(16)7-6-13-3-2-8-21(9-13)10-14-11-22-12-20-14/h1,4-5,11-13H,2-3,6-10H2
• InChIKey: JPUYPWBNDPDDLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2371607
• LogD (pH = 7.4): 3.852724
• Log P: 4.1785913
• 摩尔折射率: 85.6303 cm^3
• 极化性: 32.497993 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: 3.59
• LOG S: -3.61
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5