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

• ChemBase编号: 777096
• 分子式: C21H30FN5
• 平均质量: 371.4948032
• 单一同位素质量: 371.24852421
• SMILES: n1(c(nnc1C1CCN(Cc2c(F)cccc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccc1F)CN1CCCC1
• InChI: InChI=1S/C21H30FN5/c1-2-27-20(16-25-11-5-6-12-25)23-24-21(27)17-9-13-26(14-10-17)15-18-7-3-4-8-19(18)22/h3-4,7-8,17H,2,5-6,9-16H2,1H3
• InChIKey: CYBNMNCMFFUNOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6086439
• LogD (pH = 7.4): 1.5584495
• Log P: 2.3720345
• 摩尔折射率: 109.281 cm^3
• 极化性: 40.879063 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.93
• LOG S: -3.4
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6