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

• ChemBase编号: 509013
• 分子式: C18H18F3N5S
• 平均质量: 393.4292296
• 单一同位素质量: 393.12350126
• SMILES: c12c(nsn1)ccc(c2)CNC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NCc1ccc2c(c1)nsn2)(F)F
• InChI: InChI=1S/C18H18F3N5S/c19-18(20,21)13-4-6-17(23-10-13)26-7-1-2-14(11-26)22-9-12-3-5-15-16(8-12)25-27-24-15/h3-6,8,10,14,22H,1-2,7,9,11H2
• InChIKey: ISJRPYBOPSVUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-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): 1.1667178
• LogD (pH = 7.4): 2.4272747
• Log P: 4.3051867
• 摩尔折射率: 99.6475 cm^3
• 极化性: 37.489174 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: 4.25
• LOG S: -5.57
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4