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

• ChemBase编号: 440344
• 分子式: C18H23F3N6
• 平均质量: 380.4106296
• 单一同位素质量: 380.19362943
• SMILES: c1(ncnn1C)C(C1CC1)NC1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: Cn1ncnc1C(C1CC1)NC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N6/c1-26-17(23-11-24-26)16(12-2-3-12)25-14-6-8-27(9-7-14)15-5-4-13(10-22-15)18(19,20)21/h4-5,10-12,14,16,25H,2-3,6-9H2,1H3
• InChIKey: PFGKNGVUYSLGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-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): -0.12399996
• LogD (pH = 7.4): 1.799299
• Log P: 2.511195
• 摩尔折射率: 108.4777 cm^3
• 极化性: 35.588654 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.98
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6