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

• ChemBase编号: 448205
• 分子式: C17H19F3N4
• 平均质量: 336.3547696
• 单一同位素质量: 336.15618129
• SMILES: C(c1cnc(N2CC(NCc3cnccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NCc1cccnc1)(F)F
• InChI: InChI=1S/C17H19F3N4/c18-17(19,20)14-5-6-16(23-11-14)24-8-2-4-15(12-24)22-10-13-3-1-7-21-9-13/h1,3,5-7,9,11,15,22H,2,4,8,10,12H2
• InChIKey: MPMJGEMIOJFBOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.124480404
• LogD (pH = 7.4): 1.3124895
• Log P: 2.943885
• 摩尔折射率: 87.0082 cm^3
• 极化性: 32.122227 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.68
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4