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

• ChemBase编号: 469177
• 分子式: C20H27F2N5
• 平均质量: 375.4586864
• 单一同位素质量: 375.22345233
• SMILES: n1(c(nnc1C1CCN(Cc2c(ccc(c2)F)F)CC1)CN1CCCC1)C
• Canonical SMILES: Fc1ccc(cc1CN1CCC(CC1)c1nnc(n1C)CN1CCCC1)F
• InChI: InChI=1S/C20H27F2N5/c1-25-19(14-26-8-2-3-9-26)23-24-20(25)15-6-10-27(11-7-15)13-16-12-17(21)4-5-18(16)22/h4-5,12,15H,2-3,6-11,13-14H2,1H3
• InChIKey: FSUFLOFNNXKQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-difluorophenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,5-difluorophenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,5-difluorobenzyl)-4-[4-methyl-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): -1.2238322
• LogD (pH = 7.4): 1.7295173
• Log P: 2.1579285
• 摩尔折射率: 104.7488 cm^3
• 极化性: 38.72783 Å^3
• 极化表面积: 37.19 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: 2.52
• LOG S: -3.08
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5