1-(2,5-difluorobenzoyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 726701
• 分子式: C21H27F2N5O
• 平均质量: 403.4687864
• 单一同位素质量: 403.21836695
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(ccc(c2)F)F)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C21H27F2N5O/c1-2-28-19(14-26-9-3-4-10-26)24-25-20(28)15-7-11-27(12-8-15)21(29)17-13-16(22)5-6-18(17)23/h5-6,13,15H,2-4,7-12,14H2,1H3
• InChIKey: GTAXNUJCEHUYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-difluorobenzoyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,5-difluorobenzoyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,5-difluorobenzoyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3224143
• LogD (pH = 7.4): 1.7136756
• Log P: 1.871332
• 摩尔折射率: 109.8265 cm^3
• 极化性: 40.170277 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.52
• LOG S: -3.44
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5