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

• ChemBase编号: 593956
• 分子式: C11H14F3N3
• 平均质量: 245.2441696
• 单一同位素质量: 245.11398212
• SMILES: C(c1cnc(N2CC(N)CCC2)cc1)(F)(F)F
• Canonical SMILES: NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3/c12-11(13,14)8-3-4-10(16-6-8)17-5-1-2-9(15)7-17/h3-4,6,9H,1-2,5,7,15H2
• InChIKey: QVHOCLHCFGAPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: 1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: 1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0154942
• LogD (pH = 7.4): -0.35814688
• Log P: 2.004504
• 摩尔折射率: 59.7779 cm^3
• 极化性: 21.691425 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -1.8
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 1