4-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 666114
• 分子式: C17H18F3N3S
• 平均质量: 353.4051296
• 单一同位素质量: 353.11735325
• SMILES: n1c(C(F)(F)F)nccc1N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3S/c1-12-3-2-4-14(11-12)24-13-6-9-23(10-7-13)15-5-8-21-16(22-15)17(18,19)20/h2-5,8,11,13H,6-7,9-10H2,1H3
• InChIKey: DVBLPKWVKJZOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-(trifluoromethyl)pyrimidine
• 别名: 4-{4-[(3-methylphenyl)thio]piperidin-1-yl}-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2041235
• LogD (pH = 7.4): 5.204168
• Log P: 5.2041683
• 摩尔折射率: 92.5185 cm^3
• 极化性: 33.58394 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.77
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4