3-({4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 763439
• 分子式: C19H20F2N6
• 平均质量: 370.3991064
• 单一同位素质量: 370.17175111
• SMILES: n1n(cc(n1)c1cc(cc(c1)F)F)C1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)C1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C19H20F2N6/c20-15-8-14(9-16(21)10-15)18-12-27(25-24-18)17-3-6-26(7-4-17)11-13-2-1-5-23-19(13)22/h1-2,5,8-10,12,17H,3-4,6-7,11H2,(H2,22,23)
• InChIKey: GFZXAXRJGNEGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({4-[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03903836
• LogD (pH = 7.4): 1.7762936
• Log P: 2.637848
• 摩尔折射率: 111.4361 cm^3
• 极化性: 38.137104 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.49
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4