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

• ChemBase编号: 565541
• 分子式: C21H30FN5
• 平均质量: 371.4948032
• 单一同位素质量: 371.24852421
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2c(cc(cc2)F)C)CCC1)C
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H30FN5/c1-16-12-19(22)8-7-17(16)13-27-11-5-6-18(14-27)21-24-23-20(25(21)2)15-26-9-3-4-10-26/h7-8,12,18H,3-6,9-11,13-15H2,1-2H3
• InChIKey: FYOAKFAPKRMAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-2-methylphenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-fluoro-2-methylphenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-fluoro-2-methylbenzyl)-3-[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): -1.8220907
• LogD (pH = 7.4): 1.3024111
• Log P: 2.6845553
• 摩尔折射率: 109.4196 cm^3
• 极化性: 40.80271 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: 2.96
• LOG S: -3.43
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5