4-[(3-methylphenyl)sulfanyl]-1-(3,3,3-trifluoropropyl)piperidine

• ChemBase编号: 424590
• 分子式: C15H20F3NS
• 平均质量: 303.3862096
• 单一同位素质量: 303.12685531
• SMILES: C(CCN1CCC(Sc2cc(ccc2)C)CC1)(F)(F)F
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)CCC(F)(F)F
• InChI: InChI=1S/C15H20F3NS/c1-12-3-2-4-14(11-12)20-13-5-8-19(9-6-13)10-7-15(16,17)18/h2-4,11,13H,5-10H2,1H3
• InChIKey: MLCMQUBZRPPEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)sulfanyl]-1-(3,3,3-trifluoropropyl)piperidine
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]-1-(3,3,3-trifluoropropyl)piperidine
• 别名: 4-[(3-methylphenyl)thio]-1-(3,3,3-trifluoropropyl)piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 1
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.44

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2853909
• LogD (pH = 7.4): 3.076069
• Log P: 3.9428089
• 摩尔折射率: 79.3095 cm^3
• 极化性: 29.806625 Å^3
• 极化表面积: 3.24 Å^2