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

• ChemBase编号: 313583
• 分子式: C15H20F3N3
• 平均质量: 299.3346096
• 单一同位素质量: 299.16093232
• SMILES: C(c1cnc(N2CC(NC3CCC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NC1CCC1)(F)F
• InChI: InChI=1S/C15H20F3N3/c16-15(17,18)11-6-7-14(19-9-11)21-8-2-5-13(10-21)20-12-3-1-4-12/h6-7,9,12-13,20H,1-5,8,10H2
• InChIKey: HXOAMHHVWJIOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-cyclobutyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-cyclobutyl-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): 0.13970974
• LogD (pH = 7.4): 1.0287362
• Log P: 3.3472176
• 摩尔折射率: 76.3647 cm^3
• 极化性: 28.252619 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.46
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 3