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

• ChemBase编号: 781781
• 分子式: C21H30FN5
• 平均质量: 371.4948032
• 单一同位素质量: 371.24852421
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(F)cc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H30FN5/c1-25-20(16-26-11-3-2-4-12-26)23-24-21(25)18-9-13-27(14-10-18)15-17-5-7-19(22)8-6-17/h5-8,18H,2-4,9-16H2,1H3
• InChIKey: HJQYSCUUXIUZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-fluorobenzyl)-4-[4-methyl-5-(piperidin-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): -1.547024
• LogD (pH = 7.4): 1.5431064
• Log P: 2.4597952
• 摩尔折射率: 109.1334 cm^3
• 极化性: 40.879402 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: 2.97
• LOG S: -3.44
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5