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

• ChemBase编号: 732212
• 分子式: C21H30FN5
• 平均质量: 371.4948032
• 单一同位素质量: 371.24852421
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H30FN5/c1-25-20(16-26-10-3-2-4-11-26)23-24-21(25)18-8-6-12-27(15-18)14-17-7-5-9-19(22)13-17/h5,7,9,13,18H,2-4,6,8,10-12,14-16H2,1H3
• InChIKey: CCHHQVLXGJCPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-fluorobenzyl)-3-[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): -1.559677
• LogD (pH = 7.4): 1.5186744
• Log P: 2.6157026
• 摩尔折射率: 108.9794 cm^3
• 极化性: 40.879086 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: 3.07
• LOG S: -3.52
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5