N-(3,4-difluorophenyl)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 384275
• 分子式: C17H22F2N4S
• 平均质量: 352.4451864
• 单一同位素质量: 352.15332416
• SMILES: c1(ncc(s1)CN1CC(Nc2cc(c(cc2)F)F)CCC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCCC(C1)Nc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H22F2N4S/c1-22(2)17-20-9-14(24-17)11-23-7-3-4-13(10-23)21-12-5-6-15(18)16(19)8-12/h5-6,8-9,13,21H,3-4,7,10-11H2,1-2H3
• InChIKey: JTECSAOVHCGNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1028241
• LogD (pH = 7.4): 2.8609622
• Log P: 3.523636
• 摩尔折射率: 95.4219 cm^3
• 极化性: 34.879684 Å^3
• 极化表面积: 31.4 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: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.22
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4