2-[1-({1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine

• ChemBase编号: 388811
• 分子式: C18H25F3N6
• 平均质量: 382.4265096
• 单一同位素质量: 382.20927949
• SMILES: c1(nnn(c1)CC1CCN(c2nc(cc(C(F)(F)F)c2)C)CC1)C(N)(C)C
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C18H25F3N6/c1-12-8-14(18(19,20)21)9-16(23-12)26-6-4-13(5-7-26)10-27-11-15(24-25-27)17(2,3)22/h8-9,11,13H,4-7,10,22H2,1-3H3
• InChIKey: LKNDQOVDWCKQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC传统名: 2-[1-({1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]propan-2-amine
• 别名: 2-[1-({1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1264396
• LogD (pH = 7.4): 1.5376109
• Log P: 2.9935312
• 摩尔折射率: 109.9662 cm^3
• 极化性: 36.224545 Å^3
• 极化表面积: 72.86 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: 2.51
• LOG S: -3.12
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4