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

• ChemBase编号: 353961
• 分子式: C22H28F3N5
• 平均质量: 419.4864296
• 单一同位素质量: 419.22968058
• SMILES: C(c1cnc(N2CC(NC3CCN(Cc4ncccc4)CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NC1CCN(CC1)Cc1ccccn1)(F)F
• InChI: InChI=1S/C22H28F3N5/c23-22(24,25)17-6-7-21(27-14-17)30-11-3-5-20(16-30)28-18-8-12-29(13-9-18)15-19-4-1-2-10-26-19/h1-2,4,6-7,10,14,18,20,28H,3,5,8-9,11-13,15-16H2
• InChIKey: VYUOFMDVSFBEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-[1-(2-pyridinylmethyl)-4-piperidinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7317551
• LogD (pH = 7.4): 0.49331924
• Log P: 3.0521631
• 摩尔折射率: 111.9371 cm^3
• 极化性: 42.07996 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.82
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5