N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 757577
• 分子式: C18H25F3N6
• 平均质量: 382.4265096
• 单一同位素质量: 382.20927949
• SMILES: c1(ncnn1CCC)C(NC1CCN(c2ncc(C(F)(F)F)cc2)CC1)C
• Canonical SMILES: CCCn1ncnc1C(NC1CCN(CC1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C18H25F3N6/c1-3-8-27-17(23-12-24-27)13(2)25-15-6-9-26(10-7-15)16-5-4-14(11-22-16)18(19,20)21/h4-5,11-13,15,25H,3,6-10H2,1-2H3
• InChIKey: BPFFJLTWCUUZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53262305
• LogD (pH = 7.4): 2.4299026
• Log P: 2.966756
• 摩尔折射率: 110.5569 cm^3
• 极化性: 36.29316 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.59
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7