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

• ChemBase编号: 660278
• 分子式: C16H17ClF3N5
• 平均质量: 371.7878896
• 单一同位素质量: 371.11245791
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCC(NCc2ncncc2)CC1
• Canonical SMILES: Clc1cc(cnc1N1CCC(CC1)NCc1ccncn1)C(F)(F)F
• InChI: InChI=1S/C16H17ClF3N5/c17-14-7-11(16(18,19)20)8-23-15(14)25-5-2-12(3-6-25)22-9-13-1-4-21-10-24-13/h1,4,7-8,10,12,22H,2-3,5-6,9H2
• InChIKey: AFWNKGJTACDKNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18751645
• LogD (pH = 7.4): 1.5376388
• Log P: 2.4661608
• 摩尔折射率: 90.3328 cm^3
• 极化性: 33.269176 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.58
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5