N-(thiolan-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 510259
• 分子式: C15H20F3N3S
• 平均质量: 331.3996096
• 单一同位素质量: 331.13300332
• SMILES: C(c1cnc(N2CCC(NC3CCSC3)CC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCC(CC1)NC1CSCC1)(F)F
• InChI: InChI=1S/C15H20F3N3S/c16-15(17,18)11-1-2-14(19-9-11)21-6-3-12(4-7-21)20-13-5-8-22-10-13/h1-2,9,12-13,20H,3-8,10H2
• InChIKey: LWAPIXQARTVBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(thiolan-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-(thiolan-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-(tetrahydro-3-thienyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7987003
• LogD (pH = 7.4): 0.044421308
• Log P: 2.6164744
• 摩尔折射率: 84.515 cm^3
• 极化性: 31.316124 Å^3

Provided by Chembridge

• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.18