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

• ChemBase编号: 696234
• 分子式: C17H20F2N2S
• 平均质量: 322.4159064
• 单一同位素质量: 322.13152609
• SMILES: n1c(scc1)CN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C17H20F2N2S/c18-15-6-5-13(10-16(15)19)3-4-14-2-1-8-21(11-14)12-17-20-7-9-22-17/h5-7,9-10,14H,1-4,8,11-12H2
• InChIKey: YDBJTURQUZGRCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• 别名: 3-[2-(3,4-difluorophenyl)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): 1.881037
• LogD (pH = 7.4): 3.6146603
• Log P: 4.170286
• 摩尔折射率: 85.4795 cm^3
• 极化性: 32.495323 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: 4.2
• LOG S: -4.41
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5